introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has a role as a metabolite. It is an aromatic ether and a member of phenols.
IUPAC name: 3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
SMILES: Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][S]
InChI: InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3
Topological polar surface area: 49.7
XLogP: 3.5
The molecule is a N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is a conjugate base of a N-dodecanoylsphingosine 1-phosphate.
IUPAC name: [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-2/b25-23+/t28-,29+/m0/s1
Topological polar surface area: 122.0
XLogP: 9.4
The molecule is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 40:5 and a phosphatidylcholine (18:0/22:5). It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-[(6Z,9Z,12Z,15Z,18Z)-docosa-6,9,12,15,18-pentaenoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][O][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][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,25,27,31,33,46H,6-9,11,13-15,17,19-21,24,26,28-30,32,34-45H2,1-5H3/b12-10-,18-16-,23-22-,27-25-,33-31-/t46-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.1
The molecule is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. It derives from a dodecan-1-ol.
IUPAC name: dodecyl dodecanoate
SMILES: CCCCCCCCCCCCOC(=O)CCCCCCCCCCC
SELFIES: [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]
InChI: InChI=1S/C24H48O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-24(25)22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
Topological polar surface area: 26.3
XLogP: 10.9
The molecule is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. It derives from a L-ornithinate. It is a conjugate base of a N(2),N(5)-diacyl-L-ornithine.
IUPAC name: (2S)-2,5-dibenzamidopentanoate
SMILES: O=C(O)[C@H](CCCN=C([O-])c1ccccc1)N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][P][C][C][C][N][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1
Topological polar surface area: 98.3
XLogP: 3.2
The molecule is a tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is a tetrasaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][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][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C26H45NO19/c1-6-12(31)16(35)18(37)25(41-6)46-22-17(36)14(33)9(4-28)43-26(22)44-20-11(27-8(3)30)24(42-10(5-29)15(20)34)45-21-13(32)7(2)40-23(39)19(21)38/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+/m0/s1
Topological polar surface area: 316.0
XLogP: -6.4
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has a role as a mouse metabolite. It derives from a decanoic acid. It is a conjugate acid of a S-decanoyl-4'-phosphopantetheine(2-).
IUPAC name: S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] decanethioate
SMILES: CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [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]
InChI: InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/t19-/m0/s1
Topological polar surface area: 188.0
XLogP: 2.1
The molecule is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin.
IUPAC name: 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxylatoacetyl)oxy-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoate
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)cc3oc(-c4ccc([O-])cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc([O-])c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc2-3)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][#C][O][C][=C][C][=Branch1][C][=O][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring1][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-43,45-46,54-58H,13-16H2,(H,47,48)(H,49,50)/p-2/b8-2+/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
Topological polar surface area: 384.0
XLogP: 0.0
The molecule is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2,5-diamino-5-oxopentanoate
SMILES: N=C(O)CC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H22N7O9P/c16-6(1-2-8(17)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)22-5-21-9-12(18)19-4-20-13(9)22/h4-7,10-11,14,24H,1-3,16H2,(H2,17,23)(H2,18,19,20)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1
Topological polar surface area: 261.0
XLogP: -6.9
The molecule is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a flavone.
IUPAC name: 2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one
SMILES: COc1cc(O)c(-c2oc3c(OC)c(OC)ccc3c(=O)c2OC)cc1OC
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][O][C][C][=C][Ring2][Ring1][Branch2][O][C]
InChI: InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3
Topological polar surface area: 92.7
XLogP: 2.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate.
IUPAC name: [(1R,2R,3S,4S,5S)-5-azaniumyl-2,3,4-trihydroxycyclohexyl]methyl phosphate
SMILES: N[C@H]1C[C@H](COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][C@H1][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+,7+/m1/s1
Topological polar surface area: 161.0
XLogP: -6.3
The molecule is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol disulfate anion and a 5alpha-androstane-3alpha,17beta-diol disulfate(2-).
IUPAC name: [(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 144.0
XLogP: 3.4
The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl It is a conjugate acid of a 1-pentadecylglycerone 3-phosphate(2-).
IUPAC name: (2-oxo-3-pentadecoxypropyl) dihydrogen phosphate
SMILES: CCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18(19)17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)
Topological polar surface area: 93.1
XLogP: 5.3
The molecule is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
IUPAC name: (2R,10R)-7-(3-hydroxy-3-methylbutyl)-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaen-6-ol
SMILES: COc1c2c(cc3c1[C@@H]1Oc4cc(O)c(CCC(C)(C)O)cc4[C@@H]1CO3)OC(C)(C)CC2
SELFIES: [C][O][C][=C][C][=Branch2][Ring2][#Branch1][=C][C][=C][Ring1][=Branch1][C@@H1][O][C][=C][C][Branch1][C][O][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][O][Ring2][Ring1][Ring2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C26H32O6/c1-25(2,28)8-6-14-10-16-17-13-30-21-12-20-15(7-9-26(3,4)32-20)23(29-5)22(21)24(17)31-19(16)11-18(14)27/h10-12,17,24,27-28H,6-9,13H2,1-5H3/t17-,24+/m0/s1
Topological polar surface area: 77.4
XLogP: 4.1
The molecule is a cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,3E,6R,7E,9S,11E,13R,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2C3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C(O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
SELFIES: [C][/C][=C][\C@@H1][Branch1][C][C][C][/C][=C][/C@H1][C][O][C@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29?,31+,32+/m0/s1
Topological polar surface area: 112.0
XLogP: 3.7
The molecule is a dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and a 2,4-dichlorobenzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoyl-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] 2,4-dichlorobenzenecarbothioate
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)c1ccc(Cl)cc1Cl
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.7
The molecule is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It derives from a paracetamol and a beta-D-glucuronic acid. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.
IUPAC name: (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=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][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Topological polar surface area: 146.0
XLogP: -0.8
The molecule is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 25-hydroxy steroid, a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
IUPAC name: (3S,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 6.2
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate.
IUPAC name: [(Z)-9-methyldec-3-enyl] sulfate
SMILES: CC(C)CCCC/C=C\CCOS(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H22O4S/c1-11(2)9-7-5-3-4-6-8-10-15-16(12,13)14/h4,6,11H,3,5,7-10H2,1-2H3,(H,12,13,14)/p-1/b6-4-
Topological polar surface area: 74.8
XLogP: 3.3
The molecule is an (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
IUPAC name: (15R)-15-hydroxyhexadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1
Topological polar surface area: 57.5
XLogP: 4.7
The molecule is the D-enantiomer of leucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-leucine. It is an enantiomer of a L-leucinium.
IUPAC name: [(1R)-1-carboxy-3-methylbutyl]azanium
SMILES: CC(C)C[C@@H]([NH3+])C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1
Topological polar surface area: 64.9
XLogP: -1.5
The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.
IUPAC name: 6,7-dihydroxy-4-oxo-2-phenylchromen-5-olate
SMILES: O=c1cc(-c2ccccc2)oc2cc([O-])c(O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][=Branch2]
InChI: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1
Topological polar surface area: 89.8
XLogP: 2.8
The molecule is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine.
IUPAC name: quinoxaline
SMILES: c1ccc2nccnc2c1
SELFIES: [C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
Topological polar surface area: 25.8
XLogP: 1.3
The molecule is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
IUPAC name: (3R,11S,17S)-7,11,14,17-tetrahydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaen-12-one
SMILES: CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@H](O)C(C)(C)O4
SELFIES: [C][C][Branch1][C][C][=C][C][C@][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(29)20-18(32-24)11-16-14(21(20)28)10-19(27)23(3,4)31-16/h5-7,9,11,19,26-28,30H,8,10H2,1-4H3/t19-,24+,25+/m0/s1
Topological polar surface area: 126.0
XLogP: 3.6
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from an (ethylsulfanyl)methanethiol.
IUPAC name: diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)SCSCC
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C]
InChI: InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
Topological polar surface area: 101.0
XLogP: 3.6
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannose; major species at pH 7.3. It is a conjugate base of a GDP-D-mannose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15?/m1/s1
Topological polar surface area: 333.0
XLogP: -6.4