CID
int64 1
147M
| SMILES
stringlengths 1
1.55k
| description
stringlengths 95
1.38k
| polararea
float64 0
3.85k
| xlogp
float64 -77.4
55.5
⌀ | inchi
stringlengths 11
3.54k
| iupacname
stringlengths 4
2.44k
⌀ | SELFIES
stringlengths 3
4.73k
|
|---|---|---|---|---|---|---|---|
6,537,200 |
CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
The molecule is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-).
| 225 | -0.5 |
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
|
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate
|
[C][S][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
15,880 |
O=C(O)Cc1ccc(Cl)cc1
|
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.
| 37.3 | 2.1 |
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
|
2-(4-chlorophenyl)acetic acid
|
[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
74,688 |
O=CCc1c[nH]c2ccc(O)cc12
|
The molecule is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.
| 53.1 | 0.3 |
InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
|
2-(5-hydroxy-1H-indol-3-yl)acetaldehyde
|
[O][=C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
|
72,204,623 |
CC[C@H](O)C(O)/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
|
The molecule is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
| 77.8 | 3.6 |
InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,12-10+,16-14+/t18-,19?/m0/s1
|
(5Z,8Z,11Z,13E,15E,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
|
[C][C][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
|
71,581,212 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
|
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).
| 406 | 4.4 |
InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1
|
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-15,18,21,24,27-pentaenethioate
|
[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
10,992,961 |
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
|
The molecule is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
| 187 | -4.2 |
InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m1/s1
|
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
|
[C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O]
|
22,216,029 |
C[Si](C)(C)O[C@H]1CSSC[C@H]1O[Si](C)(C)C
|
The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.
| 69.1 | null |
InChI=1S/C10H24O2S2Si2/c1-15(2,3)11-9-7-13-14-8-10(9)12-16(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+
|
trimethyl-[(4S,5R)-5-trimethylsilyloxydithian-4-yl]oxysilane
|
[C][Si][Branch1][C][C][Branch1][C][C][O][C@H1][C][S][S][C][C@H1][Ring1][=Branch1][O][Si][Branch1][C][C][Branch1][C][C][C]
|
164,953 |
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)nc1O
|
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It derives from a dTMP.
| 180 | -0.6 |
InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1
|
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
|
[C][C][=C][N][Branch2][Ring2][Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][N][O]
|
56,926,205 |
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(=O)[C@]5(CO)[C@H]4CC[C@]23C)C1
|
The molecule is a withanolide saponin that consists of 3-hydroxy-22,26-epoxyergosta-5,24-diene substituted by additonal hydroxy groups at positions 19 and 27, oxo groups at positions 1 and 26 and a beta-D-glucopyranosyl residue at position 3 via a glycodic linkage. It has been isolated from Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a 19-hydroxy steroid, a 27-hydroxy steroid, a delta-lactone, a beta-D-glucoside, a monosaccharide derivative and an ergostanoid.
| 183 | 2.2 |
InChI=1S/C34H50O11/c1-16-10-25(44-31(42)21(16)13-35)17(2)22-6-7-23-20-5-4-18-11-19(43-32-30(41)29(40)28(39)26(14-36)45-32)12-27(38)34(18,15-37)24(20)8-9-33(22,23)3/h4,17,19-20,22-26,28-30,32,35-37,39-41H,5-15H2,1-3H3/t17-,19+,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1
|
(2R)-5-(hydroxymethyl)-2-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17R)-10-(hydroxymethyl)-13-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
|
[C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C][C][Ring2][Ring2][N]
|
86,289,195 |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
|
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).
| 389 | 5.6 |
InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4-7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1
|
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (12Z,15Z,18Z,21Z,24Z)-triaconta-12,15,18,21,24-pentaenethioate
|
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
70,144 |
CC(=O)Oc1ccc(C=O)cc1
|
The molecule is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.
| 43.4 | 0.6 |
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
|
(4-formylphenyl) acetate
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
|
137,333,843 |
Nc1ccc(CC(=O)C(=O)[O-])cc1
|
The molecule is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-aminophenyl)pyruvic acid.
| 83.2 | 1.2 |
InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1
|
3-(4-aminophenyl)-2-oxopropanoate
|
[N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][Ring1][N]
|
53,239,804 |
CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
|
The molecule is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is a conjugate base of a 3-oxohexanoyl-CoA.
| 417 | -5.3 |
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1
|
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
|
[C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
|
132,282,119 |
C[C@@H]1O[C@@H](OCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
|
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.
| 99 | 1.2 |
InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/p-1/t9-,10+,11+,13+/m0/s1
|
7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoate
|
[C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O]
|
93,460 |
CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1
|
The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of pyrazoles, a member of monochlorobenzenes and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
| 78.6 | 3.8 |
InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
|
1-(4-chlorophenyl)-4-[ethoxy(propylsulfanyl)phosphoryl]oxypyrazole
|
[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N]
|
70,698,359 |
CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
|
The molecule is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
| 353 | -7.2 |
InChI=1S/C27H45N3O19/c1-8(34)28-15-11(37)4-27(26(43)44,48-22(15)18(39)12(38)5-31)49-23-17(30-10(3)36)25(46-13(6-32)19(23)40)47-21-14(7-33)45-24(42)16(20(21)41)29-9(2)35/h11-25,31-33,37-42H,4-7H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,27-/m0/s1
|
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
|
[C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][N][O]
|
441,281 |
CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c(O)n(C)c1=O
|
The molecule is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).
| 85 | null |
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;13H,1-2H3
|
2-benzhydryloxyethyl(dimethyl)azanium;8-chloro-1,3-dimethyl-2-oxopurin-6-olate
|
[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][N][C][=N][C][Branch1][C][Cl][=N][C][Ring1][=Branch1][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][N][=O]
|
909,780 |
CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O
|
The molecule is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin.
| 91.6 | 2.5 |
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m0/s1
|
2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid
|
[C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Ring2][Ring1][Ring1][=O]
|
91,825,577 |
O=C([O-])[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
|
The molecule is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone.
| 127 | -1.1 |
InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1
|
(2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
|
[O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
|
86,289,952 |
C[C@@](CCOP(=O)(O)O)(CC(=O)O)OP(=O)(O)O
|
The molecule is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).
| 171 | -3.2 |
InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/t6-/m1/s1
|
(3R)-3-methyl-3,5-diphosphonooxypentanoic acid
|
[C][C@@][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
10,914,240 |
CC(O)=N[C@H]1[C@@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
|
The molecule is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
| 172 | -5.2 |
InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1
|
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
|
[C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
|
53,356,690 |
CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)C(C)C4(C)C)c(C)c3CCC(=O)O.[Fe]
|
The molecule is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-).
| 101 | null |
InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/p-2
|
3-[18-(2-carboxyethyl)-3,7,7,8,12,13,17-heptamethyl-8H-porphyrin-21,23-diid-2-yl]propanoic acid;iron
|
[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][NH1][C][Branch2][Ring2][=Branch2][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Branch1][C][C][C][Ring1][P][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O].[Fe]
|
5,281,636 |
COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1
|
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
| 76 | 2.8 |
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
|
1,7-dihydroxy-3-methoxyxanthen-9-one
|
[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=C][Ring1][P]
|
129,011,087 |
C[C@]12CC[C@@H]3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O
|
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide).
| 160 | 2.7 |
InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1
|
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
|
[C][C@][C][C][C@@H1][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Branch1][C][O-1][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
|
70,678,686 |
CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@H](O)[C@@H]2O[C@H]2[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]2C[C@H](OC)[C@H](OC)[C@H](C)O2)OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C1)C[C@H](O)[C@H]2O
|
The molecule is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide, a deoxy hexoside, a macrolide antibiotic and a methyl ester.
| 360 | 3.9 |
InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14+/t30-,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43?,44+,45+,46-,47+,49-,50+,51+,52-,53+,54-,55+,56-,59+/m1/s1
|
1-O-[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate
|
[C][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Ring1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][O][Ring1][O][O][C][=Branch1][C][=O][/C][=C][/C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][O][O][C@H1][Branch1][#Branch2][C][C@@H1][Branch1][C][O][C][Ring2][Branch1][P][C][C@H1][Branch1][C][O][C@H1][Ring1][N][O]
|
51,351,785 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
|
The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
| 849 | -9.6 |
InChI=1S/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/p-2/b33-15+,34-17+,35-19-/t36?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76?,77+,78-,79-,80+,81-,82-,83-/m1/s1
|
[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][N][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][N][O][C@@H1][O][C@H1][Branch2][Branch1][=C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][=Branch1][N][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch2][Branch1][N][=C][Branch1][C][C][O-1]
|
25,203,435 |
OC[C@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H](O)[C@@H]1O
|
The molecule is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a N-glycosyl compound, a 6-alkylaminopurine and a member of furans. It derives from a kinetin.
| 159 | -0.4 |
InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1
|
(2S,3R,4S,5S,6R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
|
[O][C][C@H1][O][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
|
5,280,442 |
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
|
The molecule is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate.
| 76 | 2.1 |
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
|
5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
|
70,678,917 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](C)[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@H]1N=C(C)O
|
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
| 636 | 6 |
InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-2/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-/m1/s1
|
[(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch2][#Branch2][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch2][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][=Branch1][=C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][N][=C][Branch1][C][C][O][C@H1][Ring2][#Branch1][C][N][=C][Branch1][C][C][O]
|
70,678,635 |
N#CC(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=N[C@@H](CCC(=O)[O-])C(=O)O)c1c[nH]c2ccccc12
|
The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu.
| 271 | -0.7 |
InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/p-2/t14-,16-,17-,18?/m0/s1
|
(2S)-2-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]pentanedioate
|
[N][#C][C][Branch2][Ring2][#Branch2][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
|
118,796,893 |
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[C@H](CCCCCCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
|
The molecule is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit.
| 393 | 29.6 |
InChI=1S/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1
|
[(3R)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxooctadecan-3-yl] 2-hydroxytetracosanoate
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][Branch1][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Branch1][Branch2][N][=C][Branch1][C][O][C][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][=Branch1][O][O]
|
9,543,063 |
O=C(O)C(=O)/C=C/c1ccc(CO)cc1O
|
The molecule is a 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. It is a 2-oxo monocarboxylic acid, a member of phenols and an aromatic primary alcohol. It derives from a pyruvic acid.
| 94.8 | 0.5 |
InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3+
|
(E)-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O]
|
5,353,694 |
CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
|
The molecule is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
| 15.3 | 8.2 |
InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1
|
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
|
[C][C][N][C][=Branch2][Ring1][=N][=C][C][=C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Ring1][=N][C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][#C]
|
53,239,777 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)O
|
The molecule is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
| 260 | 14.2 |
InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1
|
[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][O]
|
52,921,995 |
C[C@@H](O)/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
|
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has a role as a human xenobiotic metabolite, an angiogenesis inhibitor, an apoptosis inhibitor and a mouse metabolite. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.
| 77.8 | 3.8 |
InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m1/s1
|
(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid
|
[C][C@@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
|
10,505,484 |
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
|
The molecule is a limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has a role as a plant metabolite, an antifeedant and an insect growth regulator. It is a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, a methyl ester and a diester. It derives from a nimbin.
| 112 | 1.7 |
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1
|
methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
|
[C][O][C][=Branch1][C][=O][C][C@H1][C@][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][Ring1][O][O][C@@H1][Ring1][#C][C@H1][Branch1][C][O][C@@H1][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@@][Ring1][Branch2][Branch1][C][C][C][=Branch1][C][=O][O][C]
|
131,953,106 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1O
|
The molecule is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 16. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,16-dihydroxyretinoate.
| 77.8 | 3.2 |
InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+
|
(2E,4E,6E,8E)-9-[3-hydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
|
[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1][O]
|
14,456,346 |
C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
|
The molecule is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine.
| 12.5 | 5.1 |
InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m1/s1
|
1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine
|
[C][C@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
|
91,972,229 |
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
|
The molecule is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
| 60.4 | 39.3 |
InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-26-27-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1
|
(2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoate
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
|
70,678,742 |
O=C(O)CCNC(=O)c1cccn1O
|
The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.
| 91.6 | 0.4 |
InChI=1S/C8H10N2O4/c11-7(12)3-4-9-8(13)6-2-1-5-10(6)14/h1-2,5,14H,3-4H2,(H,9,13)(H,11,12)
|
3-[(1-hydroxypyrrole-2-carbonyl)amino]propanoic acid
|
[O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][O]
|
440,774 |
N[C@@H](CCC(=O)O)C(=O)OP(=O)(O)O
|
The molecule is an alpha-glutamyl phosphate. It is a conjugate acid of a L-alpha-glutamyl phosphate(2-). It is an enantiomer of a D-alpha-glutamyl phosphate.
| 147 | -4.8 |
InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1
|
(4S)-4-amino-5-oxo-5-phosphonooxypentanoic acid
|
[N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
6,438,497 |
CCCCC/C=C\C(O)/C=C\CCCCCCCC(=O)O
|
The molecule is a HODE that is linoleic acid carrying a single hydroxy substituent at position 11. It is a HODE and a secondary allylic alcohol. It derives from a linoleic acid. It is a conjugate acid of a (9Z,12Z)-11-hydroxyoctadecadienoate.
| 57.5 | 5.7 |
InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/b14-11-,15-12-
|
(9Z,12Z)-11-hydroxyoctadeca-9,12-dienoic acid
|
[C][C][C][C][C][/C][=C][\C][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
|
3,036,505 |
OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
|
The molecule is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene.
| 29.5 | 6.5 |
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-
|
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol
|
[O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=Branch1][#C][=C][Branch1][Ring2][/C][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
|
2,723,970 |
[2H]OC(=O)C([2H])([2H])N([2H])[2H]
|
The molecule is a deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is a deuterated compound and a glycine.
| 63.3 | -3.2 |
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1D2/hD3
|
deuterio 2,2-dideuterio-2-(dideuterioamino)acetate
|
[2H][O][C][=Branch1][C][=O][C][Branch1][C][2H][Branch1][C][2H][N][Branch1][C][2H][2H]
|
151,014 |
CC(C)CCCCCCCCCCCC(=O)O
|
The molecule is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate.
| 37.3 | 5.5 |
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
|
13-methyltetradecanoic acid
|
[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
|
46,173,990 |
O=C(O)[C@@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2N1
|
The molecule is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a beta-D-glucoside, a member of phenols, an indolyl carbohydrate and an indolyl carboxylic acid. It derives from a leucodopachrome.
| 169 | -0.9 |
InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/t7-,10+,11+,12-,13+,15+/m0/s1
|
(2S)-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1H-indole-2-carboxylic acid
|
[O][=C][Branch1][C][O][C@@H1][C][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1]
|
44,603,531 |
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(O)=NS(=O)(=O)C1CC1
|
The molecule is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative.
| 204 | 4.7 |
InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
|
(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
|
[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][Ring2][Ring2][Ring1][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1]
|
11,870,240 |
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
|
The molecule is a bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an ursodeoxycholic acid.
| 80.6 | 5.6 |
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
|
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
|
[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
|
2,063,311 |
CN1[C@@H]2CC[C@H]1CC(OC(=O)C1=C[NH2+]c3ccccc31)C2
|
The molecule is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron.
| 46.5 | 3.8 |
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13?
|
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
|
[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
|
5,259,869 |
O=c1c([O-])c(O)c1=O
|
The molecule is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate.
| 77.4 | -0.1 |
InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-1
|
2-hydroxy-3,4-dioxocyclobuten-1-olate
|
[O][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][Ring1][=Branch1][=O]
|
16,747 |
CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
|
The molecule is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid.
| 37.3 | 3.4 |
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1
|
(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
|
[C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C]
|
86,290,213 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
|
The molecule is a 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-).
| 231 | 17.3 |
InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
|
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
|
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
|
5,199,636 |
O=C(O)CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O
|
The molecule is a tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. It is a tryptophan derivative, a dicarboxylic acid and a secondary carboxamide. It derives from a malonic acid.
| 120 | 0.3 |
InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
|
2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
|
[O][=C][Branch1][C][O][C][C][Branch1][C][O][=N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
91,857,978 |
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
|
The molecule is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from an isomaltose and an alpha-lactose.
| 269 | -6.9 |
InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1
|
(3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
|
[O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
|
439,269 |
N=C(O)N[C@@H](O)C(=O)O
|
The molecule is the (-)-enantiomer of ureidoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (-)-ureidoglycolate. It is an enantiomer of a (+)-ureidoglycolic acid.
| 113 | -2 |
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
|
(2S)-2-(carbamoylamino)-2-hydroxyacetic acid
|
[N][=C][Branch1][C][O][N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
|
440,041 |
N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
|
The molecule is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It derives from a L-homocysteine.
| 159 | -4.4 |
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1
|
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
|
[N][C@@H1][Branch2][Ring1][Ring1][C][C][S][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][O]
|
71,075 |
Cl.Cl.N=C(N)NCCCCCCCCCCNC(=N)N
|
The molecule is a hydrochloride resulting from the reaction of decamethylenediguanidine with 2 mol eq. of hydrogen chloride. It has a role as a hypoglycemic agent, a nephrotoxin and a hepatotoxic agent. It is a hydrochloride and a guanidinium salt. It contains a synthalin A(2+).
| 129 | null |
InChI=1S/C12H28N6.2ClH/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16;;/h1-10H2,(H4,13,14,17)(H4,15,16,18);2*1H
|
2-[10-(diaminomethylideneamino)decyl]guanidine;dihydrochloride
|
[Cl].[Cl].[N][=C][Branch1][C][N][N][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=N][N]
|
71,464,616 |
CSCC[C@H](N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=N)O)C(=O)O
|
The molecule is a tetrapeptide composed of L-asparagine, L-methionine, L-tryptophan and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-methionine and a L-tryptophan.
| 278 | -5 |
InChI=1S/C24H33N7O7S/c1-39-7-6-16(29-21(34)14(25)9-19(26)32)22(35)30-17(23(36)31-18(24(37)38)10-20(27)33)8-12-11-28-15-5-3-2-4-13(12)15/h2-5,11,14,16-18,28H,6-10,25H2,1H3,(H2,26,32)(H2,27,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38)/t14-,16-,17-,18-/m0/s1
|
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
|
[C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
|
24,949,895 |
CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
The molecule is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2.
| 155 | -1.7 |
InChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1
|
(5R)-5-[(2R,3R,5R,6S)-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
|
[C][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
91,855,466 |
CC(O)=N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)=C(O)[C@H](O)[C@H]2O)[C@@H]1O
|
The molecule is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and an enol.
| 267 | -4.3 |
InChI=1S/C14H21NO15S/c1-3(16)15-5-6(17)10(4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-7,9-10,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6-,7+,9-,10-,13?,14-/m1/s1
|
(2R,3R,4R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
|
[C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Ring2][Ring1][#Branch2][O]
|
439,283 |
N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O
|
The molecule is a 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a LL-2,6-diaminopimelate(2-). It is a tautomer of a (2S,6S)-2,6-diaminopimelic acid dizwitterion.
| 127 | -5.9 |
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
|
(2S,6S)-2,6-diaminoheptanedioic acid
|
[N][C@@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
439,235 |
N[C@@H](CC=O)C(=O)O
|
The molecule is an aldehydic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-aspartate 4-semialdehyde. It is a tautomer of a L-aspartic acid 4-semialdehyde betaine.
| 80.4 | -3.9 |
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
|
(2S)-2-amino-4-oxobutanoic acid
|
[N][C@@H1][Branch1][Ring2][C][C][=O][C][=Branch1][C][=O][O]
|
10,482,608 |
COC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)N=C(O)c1c(Cl)cccc1Cl
|
The molecule is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a methyl ester and a member of quinolines. It derives from a N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine and a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.
| 68.3 | 7.6 |
InChI=1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)
|
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
|
[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=C][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
6,923,517 |
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
|
The molecule is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a D-tryptophan.
| 83.6 | -0.4 |
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
|
(2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate
|
[N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
23,377,339 |
COC(=O)C[C@@H](N=C(O)[C@@H](N=C(O)OC(C)C)C(C)C)c1ccc(Cl)cc1
|
The molecule is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate.
| 93.7 | 3.4 |
InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1
|
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
|
[C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
10,953 |
O=C1CCCCO1
|
The molecule is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane.
| 26.3 | -0.3 |
InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
|
oxan-2-one
|
[O][=C][C][C][C][C][O][Ring1][=Branch1]
|
10,874,923 |
[N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H]2O)[C@H](O)[C@H]1O
|
The molecule is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is a N-glycosyl compound, an azide and a deoxy oligosaccharide derivative.
| 243 | -3.8 |
InChI=1S/C18H31N3O14/c19-21-20-17-13(29)12(28)15(8(4-24)32-17)35-18-14(30)16(11(27)7(3-23)33-18)34-9-1-5(25)10(26)6(2-22)31-9/h5-18,22-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16+,17-,18+/m1/s1
|
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-azido-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
|
[N-1][=N+1][=N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
|
130,131 |
Cn1cnc(S)c1C[C@H](N)C(=O)O
|
The molecule is a L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as an antioxidant, a marine metabolite and a radical scavenger. It is an aryl thiol, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an ovothiol A zwitterion.
| 82.1 | -2.8 |
InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1
|
(2S)-2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid
|
[C][N][C][=N][C][Branch1][C][S][=C][Ring1][=Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
|
441,439 |
OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO
|
The molecule is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has a role as a metabolite.
| 142 | -3.7 |
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1
|
(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
|
[O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
|
46,186,773 |
O=C1C(I)=CC2=C(c3ccccc3C(=O)O)C3C=C(I)C(O)=C(I)C3OC2=C1I
|
The molecule is an organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups. It has a role as a fluorescent dye. It is a xanthene dye, an organoiodine compound, a member of phenols and a member of benzoic acids. It derives from a fluorescein. It is a conjugate acid of an erythrosin(2-).
| 83.8 | 3.7 |
InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)
|
2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-4a,9a-dihydroxanthen-9-yl)benzoic acid
|
[O][=C][C][Branch1][C][I][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Branch1][C][I][C][Ring1][=Branch2][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O][I]
|
122,857 |
CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
|
The molecule is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
| 20.2 | 9.4 |
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1
|
(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
|
[C][C][Branch1][C][C][C][=C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C][Ring2][Ring1][=C]
|
53,262,362 |
CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
|
The molecule is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue.
| 612 | -14.4 |
InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1
|
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
|
[C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch2][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][#C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][#Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][#Branch1][C][O]
|
11,988,274 |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
|
The molecule is the L-enantiomer of mannaric acid. It is a conjugate acid of a L-mannarate(1-). It is an enantiomer of a D-mannaric acid.
| 156 | -2.5 |
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1
|
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
|
[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
|
69,362 |
CC(C)(O)CC(=O)O
|
The molecule is a 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 3-hydroxyisovalerate.
| 57.5 | -0.3 |
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
|
3-hydroxy-3-methylbutanoic acid
|
[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
|
49,852,320 |
O=P([O-])([O-])OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
|
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate.
| 192 | -4.6 |
InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1
|
[(2R)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] phosphate
|
[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
3,698 |
Nc1cc(-c2ccncc2)cnc1O
|
The molecule is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
| 68 | -0.2 |
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)
|
3-amino-5-pyridin-4-yl-1H-pyridin-2-one
|
[N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][N][O]
|
517,422 |
Cl.NC12CC3CC(CC(C3)C1)C2
|
The molecule is a hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an adamantan-1-aminium.
| 27.6 | null |
InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H
|
1-adamantylazanium;chloride
|
[Cl].[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
|
25,243,916 |
C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO
|
The molecule is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
| 166 | -0.8 |
InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1
|
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
|
[C][/C][=Branch2][Ring2][Ring2][=C][\C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O]
|
9,964,159 |
O=C(O)C1=CC=C[C@H](O)[C@H]1O
|
The molecule is the (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate. It is an enantiomer of a (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid.
| 77.8 | -0.3 |
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1
|
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
|
[O][=C][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
|
10,108,584 |
O=C(/C=C/c1ccc(O)cc1)OC(C(=O)O)C(O)C(=O)O
|
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of a 4-coumaric acid with one of the hydroxy groups of tartaric acid. It is a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 4-coumaric acid.
| 141 | 0.4 |
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+
|
2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
|
[O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
|
21,123,007 |
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-]
|
The molecule is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucose 6-sulfate.
| 173 | -3.9 |
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1
|
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
|
[O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
|
72,551,481 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
|
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-).
| 389 | 8 |
InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1
|
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,18,21,24,27,30,33-heptaenethioate
|
[C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
23,017 |
Oc1nc(Cl)c(Cl)cc1Cl
|
The molecule is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.
| 29.1 | 3.2 |
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
|
3,5,6-trichloro-1H-pyridin-2-one
|
[O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
|
20,054,887 |
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O
|
The molecule is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+).
| 272 | -6.6 |
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1
|
(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
|
[C][N][C@H1][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][O][C@][Branch1][#Branch1][O][C@H1][Ring1][N][Ring1][Branch1][O][C@H1][Branch1][#Branch1][C][Branch1][C][N][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Ring2][Ring1][P][O]
|
348,252 |
NS(=O)(=O)c1ccc(N=O)cc1
|
The molecule is a sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has a role as a hapten and an allergen. It is a nitroso compound and a sulfonamide.
| 98 | 0 |
InChI=1S/C6H6N2O3S/c7-12(10,11)6-3-1-5(8-9)2-4-6/h1-4H,(H2,7,10,11)
|
4-nitrosobenzenesulfonamide
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2]
|
6,971,009 |
N[C@@H](Cc1cnc[nH]1)C(=O)O
|
The molecule is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-histidine.
| 96.4 | -2.6 |
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
|
(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate
|
[N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
11,309,850 |
O=C(O)C(=O)C[C@H](O)[C@@H](O)CO
|
The molecule is a ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2-keto-3-deoxy-L-galactonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-galactonic acid.
| 115 | -2.3 |
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1
|
(4S,5S)-4,5,6-trihydroxy-2-oxohexanoic acid
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
|
392,622 |
CC(C)c1nc(CN(C)C(O)=N[C@H](C(O)=N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)C(C)C)cs1
|
The molecule is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug, a HIV protease inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a L-valine derivative, a carbamate ester, a member of ureas and a carboxamide.
| 202 | 6 |
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
|
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
|
[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C]
|
440,550 |
COC(=O)[C@@H](N)CCC(=O)O
|
The molecule is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester.
| 89.6 | -3.4 |
InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1
|
(4S)-4-amino-5-methoxy-5-oxopentanoic acid
|
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O]
|
57,339,290 |
CC([O-])=N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
|
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide.
| 189 | -1.6 |
InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1
|
(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
|
[C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
|
2,336 |
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
|
The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.
| 0 | 6 |
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
|
benzo[a]pyrene
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
|
7,048,703 |
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
|
The molecule is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.
| 97.2 | 2.4 |
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
|
(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
|
[N][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O]
|
25,242,998 |
CC(C)=CCc1c(O)c(C)cc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
|
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
| 58.9 | 4.6 |
InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3/t17-,20-/m0/s1
|
(6aR,11aR)-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
|
[C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=C][Ring1][O]
|
70,697,792 |
C/C=C(\C)C(=O)O[C@H]1C2C[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1c1ccoc1
|
The molecule is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.
| 122 | 4.1 |
InChI=1S/C32H42O9/c1-8-17(2)27(35)40-26-19-15-31-20(30(6,32(19,36)41-31)21(28(26,3)4)13-23(33)37-7)9-11-29(5)22(31)14-24(34)39-25(29)18-10-12-38-16-18/h8,10,12,16,19-22,25-26,36H,9,11,13-15H2,1-7H3/b17-8+/t19?,20-,21+,22-,25+,26+,29-,30-,31-,32+/m1/s1
|
[(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (E)-2-methylbut-2-enoate
|
[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][O][C@][Ring1][Branch1][Branch1][C][O][C@@][Branch1][C][C][Branch2][Ring1][C][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][S][Branch1][C][C][C][C@H1][Ring1][S][C][C][C@][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C][=C][O][C][=Ring1][Branch1]
|
11,892,823 |
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
|
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro.
| 88.1 | -2.1 |
InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
|
(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate
|
[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
5,375,268 |
COc1ccc(/C=C/C=O)cc1OC
|
The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.
| 35.5 | 1.4 |
InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+
|
(E)-3-(3,4-dimethoxyphenyl)prop-2-enal
|
[C][O][C][=C][C][=C][Branch1][Branch1][/C][=C][/C][=O][C][=C][Ring1][#Branch2][O][C]
|
46,878,550 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
|
The molecule is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.
| 203 | 3.4 |
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23+,24+,25-,26+,27?/m1/s1
|
[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
16,091,865 |
C=C(C=O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@]34CCCC(C)(C)[C@H]3[C@H](O)[C@@]2(C1)C(=O)OC4
|
The molecule is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.
| 89.9 | 2.5 |
InChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,21-,22+/m1/s1
|
[(1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate
|
[C][=C][Branch1][Ring1][C][=O][C@@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][C@H1][Branch1][C][O][C@@][Ring1][N][Branch1][Branch1][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Ring1][S]
|
187,909 |
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
|
The molecule is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion.
| 79.1 | -0.3 |
InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1
|
(2R)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
|
[N][C@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
16,574 |
CC(=O)OC[C@H]1O[C@@H](n2ncc(O)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
|
The molecule is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.
| 150 | -0.2 |
InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
|
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
|
[C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][=N][N][N][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O]
|
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