introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][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][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][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]
InChI: InChI=1S/C28H48N9O17P/c29-2-9-23(54-55(46,47)48-4-11-15(40)18(43)26(49-11)37-6-36-13-24(33)34-5-35-25(13)37)17(42)19(44)28(50-9)53-22-8(31)1-7(30)21(20(22)45)52-27-16(41)12(32)14(39)10(3-38)51-27/h5-12,14-23,26-28,38-45H,1-4,29-32H2,(H,46,47)(H2,33,34,35)/t7-,8+,9-,10-,11-,12+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,26-,27-,28-/m1/s1
Topological polar surface area: 437.0
XLogP: -12.3
The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.
IUPAC name: [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-phenylacetate
SMILES: CCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)Cc1ccccc1
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring2][N][=C][O][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Ring2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)
Topological polar surface area: 157.0
XLogP: 4.6
The molecule is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen.
IUPAC name: 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
SMILES: CCCCCC1=CC(=O)C=C(OC)C1=O
SELFIES: [C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
Topological polar surface area: 43.4
XLogP: 2.6
The molecule is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
IUPAC name: 2-(2-methoxyethoxy)propanoic acid
SMILES: COCCOC(C)C(=O)O
SELFIES: [C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O4/c1-5(6(7)8)10-4-3-9-2/h5H,3-4H2,1-2H3,(H,7,8)
Topological polar surface area: 55.8
XLogP: -0.1
The molecule is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
Topological polar surface area: 26.3
XLogP: 16.3
The molecule is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.
IUPAC name: (5S,5aR,8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][S][C@@H1][C][=C][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@@H1][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C@H1][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][Ring1][=Branch1][O][C][O][Ring2][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O]
InChI: InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1
Topological polar surface area: 189.0
XLogP: 1.2
The molecule is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (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 virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly.
IUPAC name: methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES: COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
SELFIES: [C][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch2][=Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=N][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][NH1][Ring2][Ring2][P][C][Branch1][C][C][C]
InChI: InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
Topological polar surface area: 189.0
XLogP: 6.7
The molecule is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.
IUPAC name: (1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one
SMILES: N=C1N[C@H]2n3c(cc(Br)c3Br)C(=O)N3CCC[C@]23N1
SELFIES: [N][=C][N][C@H1][N][C][=Branch1][#Branch2][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][#C][Ring1][Branch1][N][Ring2][Ring1][C]
InChI: InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m0/s1
Topological polar surface area: 75.6
XLogP: 1.1
The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.
IUPAC name: [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O3)[C@]2(CO2)[C@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C@@H1][Branch2][Ring2][=Branch2][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Branch1][O][Ring2][Ring1][Ring2][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring2][Ring1][#C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
Topological polar surface area: 147.0
XLogP: 1.8
The molecule is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid.
IUPAC name: 19-hydroxynonadecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C19H38O3/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h20H,1-18H2,(H,21,22)
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.
IUPAC name: (3R)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxybutan-1-one
SMILES: COc1cc2c(c(OC)c1C(=O)C[C@@H](C)OC)C=CC(C)(C)O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H24O5/c1-11(20-4)9-13(19)16-15(21-5)10-14-12(17(16)22-6)7-8-18(2,3)23-14/h7-8,10-11H,9H2,1-6H3/t11-/m1/s1
Topological polar surface area: 54.0
XLogP: 2.7
The molecule is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).
IUPAC name: [4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate
SMILES: CC(=O)OCCC(CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3
Topological polar surface area: 162.0
XLogP: 1.6
The molecule is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-(4-acetamido-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: COc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1N=C(C)O
SELFIES: [C][O][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][C][=C][Ring2][Ring1][Ring1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1
Topological polar surface area: 155.0
XLogP: -0.8
The molecule is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2.
IUPAC name: (4Z,8E,10Z,12E,14E,16R,17S,19Z)-16,17-dihydroxy-7-oxodocosa-4,8,10,12,14,19-hexaenoate
SMILES: CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(=O)C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1
Topological polar surface area: 97.7
XLogP: 3.7
The molecule is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
IUPAC name: (12E,25Z)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione
SMILES: O/N=C1/Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)C/C(=N\O)C(O)=NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCN=C1O
SELFIES: [O][/N][=C][/C][C][=C][C][Branch1][C][Br][=C][Branch1][Branch2][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][/C][=Branch1][Ring1][=N][\O][C][Branch1][C][O][=N][C][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][C][N][=C][Ring2][Ring2][S][O]
InChI: InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+
Topological polar surface area: 182.0
XLogP: 9.5
The molecule is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate.
IUPAC name: carbamic acid
SMILES: NC(=O)O
SELFIES: [N][C][=Branch1][C][=O][O]
InChI: InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
Topological polar surface area: 63.3
XLogP: -0.8
The molecule is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,31,34,38H,3-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b19-17-,34-31-/t38-/m1/s1
Topological polar surface area: 117.0
XLogP: 11.0
The molecule is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.
IUPAC name: 2-amino-3-(4-aminophenyl)propanoic acid
SMILES: Nc1ccc(CC(N)C(=O)O)cc1
SELFIES: [N][C][=C][C][=C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
Topological polar surface area: 89.3
XLogP: -2.2
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.
IUPAC name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
SMILES: CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
Topological polar surface area: 107.0
XLogP: 4.2
The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA.
IUPAC name: (E)-10-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-oxodec-8-enoate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)/C=C/CCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b10-8+/t19-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 440.0
XLogP: -3.1
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid.
IUPAC name: 4-amino-4-oxobutanoate
SMILES: N=C([O-])CCC(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1
Topological polar surface area: 83.2
XLogP: -0.8
The molecule is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][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/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 172.0
XLogP: -3.8
The molecule is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.
IUPAC name: (2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1O
SELFIES: [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][C][C][C][C][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+
Topological polar surface area: 57.5
XLogP: 4.5
The molecule is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol.
IUPAC name: 2-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1
SELFIES: [C][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C26H24O10/c1-33-21-7-14(19-11-18(31)24-17(30)9-16(29)10-20(24)35-19)8-22(34-2)26(21)36-23(12-27)25(32)13-3-5-15(28)6-4-13/h3-11,23,25,27-30,32H,12H2,1-2H3/t23-,25-/m0/s1
Topological polar surface area: 155.0
XLogP: 1.9