introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, an epoxide, a methyl ester and an organic heterohexacyclic compound. It derives from a tabersonine.
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
SELFIES: [C][C][C@@][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C@@][Ring1][N][C][C][N][Branch1][#Branch2][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch2][C@@H1][Ring2][Ring1][O][Ring1][=Branch2]
InChI: InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1
Topological polar surface area: 83.6
XLogP: 2.1
The molecule is an organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant. It is an organic thiophosphate and an aminopyrimidine. It derives from a 2-diethylamino-6-methylpyrimidin-4(1H)-one.
IUPAC name: 4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine
SMILES: CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][Ring1][=C]
InChI: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
Topological polar surface area: 88.8
XLogP: 4.2
The molecule is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is a tautomer of a 4-methylene-L-glutamine zwitterion.
IUPAC name: (2S)-2-amino-4-carbamoylpent-4-enoic acid
SMILES: C=C(C[C@H](N)C(=O)O)C(=N)O
SELFIES: [C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 106.0
XLogP: -3.6
The molecule is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. It derives from a L-fucopyranose.
IUPAC name: N-[(2S,3S,4R,5R)-4-hydroxy-5-methoxy-2,4-dimethyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]-2-methoxypropanamide
SMILES: COC(C)C(O)=N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O
SELFIES: [C][O][C][Branch1][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][C][C][O][C][Branch2][Ring1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][Ring1][O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][O]
InChI: InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8-,9?,10+,11-,12+,13-,14-,16?,17?,18+/m0/s1
Topological polar surface area: 156.0
XLogP: -2.2
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxyoleic acid. It is a long-chain (3S)-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyoleoyl-CoA(4-).
IUPAC name: 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] (Z,3S)-3-hydroxyoctadec-9-enethioate
SMILES: CCCCCCCC/C=C\CCCCC[C@H](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
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C@H1][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]
InChI: InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1
Topological polar surface area: 409.0
XLogP: 0.5
The molecule is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid.
IUPAC name: (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
SMILES: O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1
Topological polar surface area: 190.0
XLogP: -3.5
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes.
IUPAC name: 1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILES: CC(C)CC(C)c1sccc1N=C(O)c1cn(C)nc1C(F)(F)F
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Branch1][C][O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)
Topological polar surface area: 75.2
XLogP: 4.0
The molecule is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an orotidine 5'-phosphate.
IUPAC name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILES: O=C([O-])c1cc([O-])nc(=O)n1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 212.0
XLogP: -3.7
The molecule is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Topological polar surface area: 138.0
XLogP: 0.4
The molecule is a diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of a P(1),P(2)-bis(5'-adenosyl) diphosphate(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 341.0
XLogP: -6.1
The molecule is a hydroxy-L-valine which carries a hydroxy group at position 3. It has a role as a fungal metabolite. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-valine.
IUPAC name: (2S)-2-amino-3-hydroxy-3-methylbutanoic acid
SMILES: CC(C)(O)[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1
Topological polar surface area: 83.6
XLogP: -2.8
The molecule is a phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from a eugenol. It is a conjugate acid of a eugenol sulfate(1-).
IUPAC name: (2-methoxy-4-prop-2-enylphenyl) hydrogen sulfate
SMILES: C=CCc1ccc(OS(=O)(=O)O)c(OC)c1
SELFIES: [C][=C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)
Topological polar surface area: 81.2
XLogP: 1.6
The molecule is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid.
IUPAC name: (5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
SMILES: CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/C(O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
Topological polar surface area: 72.9
XLogP: 4.7
The molecule is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.
IUPAC name: 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
SMILES: CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
SELFIES: [C][C][O][C][C][N][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
Topological polar surface area: 33.5
XLogP: 2.2
The molecule is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion.
IUPAC name: 3-amino-2-methylpropanoic acid
SMILES: CC(CN)C(=O)O
SELFIES: [C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Topological polar surface area: 63.3
XLogP: -2.9
The molecule is a straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has a role as a plant metabolite, an antibacterial agent and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a dodecanoate. It derives from a hydride of a dodecane.
IUPAC name: dodecanoic acid
SMILES: CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
Topological polar surface area: 37.3
XLogP: 4.2
The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of an isobutylglucosinolate.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybutanimidothioate
SMILES: CC(C)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][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]
InChI: InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 200.0
XLogP: -0.5
The molecule is a viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a flavanone glycoside, a beta-D-glucoside and a viscumneoside. It derives from a homoeriodictyol and a beta-D-apiose.
IUPAC name: (2S)-2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O[C@@H]1OC[C@](O)(CO)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][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][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=C][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1
Topological polar surface area: 234.0
XLogP: -0.9
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F2beta.
IUPAC name: (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1
Topological polar surface area: 101.0
XLogP: 3.4
The molecule is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-).
IUPAC name: (2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=N[C@@H](CS)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1
Topological polar surface area: 184.0
XLogP: -2.5
The molecule is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline.
IUPAC name: (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]1C2
SELFIES: [C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
Topological polar surface area: 165.0
XLogP: 2.5
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.2
The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.
IUPAC name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@H1][Ring2][Ring2][C][Ring2][Ring1][=N]
InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 98.0
XLogP: 5.7
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][=N][C@@H1][Branch2][Ring1][=Branch1][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H87NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1
Topological polar surface area: 169.0
XLogP: 13.0
The molecule is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen.
IUPAC name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILES: COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1
Topological polar surface area: 49.4
XLogP: 4.0