introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-(4-chlorophenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Topological polar surface area: 37.3
XLogP: 2.4
The molecule is a 2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a long-chain fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It is a conjugate acid of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-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] (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\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
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][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/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.9
The molecule is a tetrapeptide composed of L-proline, L-valine, glycine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-valine and a glycine.
IUPAC name: (2S)-1-[2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H]1CCCN1)C(O)=NCC(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28N4O5/c1-10(2)14(20-15(23)11-5-3-7-18-11)16(24)19-9-13(22)21-8-4-6-12(21)17(25)26/h10-12,14,18H,3-9H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,14-/m0/s1
Topological polar surface area: 128.0
XLogP: -2.3
The molecule is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a hexasaccharide derivative.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: NCCO[C@H]1O[C@H](CO)[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](C(=O)O)[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]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch2][N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][#Branch2][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][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O]
InChI: InChI=1S/C38H65NO32/c39-1-2-60-33-21(53)15(47)26(9(4-41)62-33)67-35-22(54)16(48)28(10(5-42)63-35)68-36-23(55)17(49)29(12(7-44)64-36)69-38-25(57)19(51)30(31(71-38)32(58)59)70-37-24(56)18(50)27(11(6-43)65-37)66-34-20(52)14(46)13(45)8(3-40)61-34/h8-31,33-38,40-57H,1-7,39H2,(H,58,59)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,33+,34+,35-,36+,37-,38-/m1/s1
Topological polar surface area: 538.0
XLogP: -15.8
The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a diphenic acid. It is a conjugate acid of a diphenate(2-).
IUPAC name: 2-(2-carboxyphenyl)benzoate
SMILES: O=C([O-])c1ccccc1-c1ccccc1C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1
Topological polar surface area: 77.4
XLogP: 2.7
The molecule is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is a conjugate base of a glufosinate-P zwitterion.
IUPAC name: (2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILES: CP(=O)(O)CC[C@H](N)C(=O)[O-]
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1
Topological polar surface area: 108.0
XLogP: -3.8
The molecule is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has a role as a human metabolite. It is a member of reactive oxygen species, a nitrogen oxoanion and a member of reactive nitrogen species. It is a conjugate base of a peroxynitrous acid.
IUPAC name: oxido nitrite
SMILES: O=NO[O-]
SELFIES: [O][=N][O][O-1]
InChI: InChI=1S/HNO3/c2-1-4-3/h3H/p-1
Topological polar surface area: 61.7
XLogP: -0.5
The molecule is a medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 4,8-dimethylnonanoate.
IUPAC name: 4,8-dimethylnonanoic acid
SMILES: CC(C)CCCC(C)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.8
The molecule is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has a role as a mouse metabolite and a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound and an organic hydroxy compound.
IUPAC name: (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol
SMILES: C=C1[C@@H](O)CC[C@]2(C)Cc3occ(C)c3C[C@@H]12
SELFIES: [C][=C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C][C][O][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1
Topological polar surface area: 33.4
XLogP: 2.5
The molecule is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.
IUPAC name: 2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILES: CC1(C)C2CC3OC3(C)C1C2
SELFIES: [C][C][Branch1][C][C][C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][Branch2]
InChI: InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
Topological polar surface area: 12.5
XLogP: 2.1
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.
IUPAC name: methyl (1R,12S,19R)-12-[(1R)-1-acetyloxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][=C][C@@][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@H1][Ring1][=N][Ring1][S]
InChI: InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1
Topological polar surface area: 69.1
XLogP: 2.8
The molecule is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is a lanthionine, a L-cysteine derivative and a D-cysteine derivative.
IUPAC name: (2R)-2-amino-3-[(2S)-2-amino-2-carboxyethyl]sulfanylpropanoic acid
SMILES: N[C@H](CSC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+
Topological polar surface area: 152.0
XLogP: -6.3
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose.
IUPAC name: [(3R,4S,5S,6R)-3-acetamido-5-azaniumyl-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](N)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1
Topological polar surface area: 293.0
XLogP: -6.6
The molecule is a phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has a role as a plant metabolite. It is a polyphenol, a secondary amino compound, a phenethylamine alkaloid and a member of guaiacols. It derives from a norbelladine. It is a conjugate base of a 4'-O-methylnorbelladine(1+).
IUPAC name: 5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol
SMILES: COc1ccc(CNCCc2ccc(O)cc2)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O]
InChI: InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3
Topological polar surface area: 61.7
XLogP: 2.5
The molecule is a bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has a role as a plant metabolite. It is a tertiary amino compound, a member of phenols, an aromatic ether, a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
IUPAC name: 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
SMILES: COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Branch1][Ring2][C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][=C][C][Branch2][Ring1][=Branch2][C][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=C][N][Branch1][C][C][C][C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
Topological polar surface area: 72.9
XLogP: 6.7
The molecule is a tetrapeptide composed of one L-cysteine and three L-methionine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine and a L-methionine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](CCSC)N=C(O)[C@H](CCSC)N=C(O)[C@@H](N)CS)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34N4O5S4/c1-29-7-4-12(20-15(23)11(19)10-28)16(24)21-13(5-8-30-2)17(25)22-14(18(26)27)6-9-31-3/h11-14,28H,4-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-,14-/m0/s1
Topological polar surface area: 228.0
XLogP: -1.9
The molecule is a sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has a role as a bacterial xenobiotic metabolite. It is a methyl ketone, an aliphatic aldehyde, a sesquiterpenoid and an olefinic compound.
IUPAC name: (4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal
SMILES: CC(=O)CC/C=C(/C)CC/C=C(/C)CCC=O
SELFIES: [C][C][=Branch1][C][=O][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][/C][C][C][C][=O]
InChI: InChI=1S/C15H24O2/c1-13(9-5-11-15(3)17)7-4-8-14(2)10-6-12-16/h8-9,12H,4-7,10-11H2,1-3H3/b13-9-,14-8-
Topological polar surface area: 34.1
XLogP: 3.0
The molecule is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.
IUPAC name: dibenzothiophene
SMILES: c1ccc2c(c1)sc1ccccc12
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Topological polar surface area: 28.2
XLogP: 4.4
The molecule is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane.
IUPAC name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@][Branch1][Ring1][C][=O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
Topological polar surface area: 91.7
XLogP: 1.1
The molecule is a linear mannotriose in which three alpha-D-mannose residues are linked in sequence (1->2) and (1->3). It has a role as an epitope.
IUPAC name: (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-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)34-15-11(26)8(23)5(2-20)32-18(15)33-14-9(24)6(3-21)30-16(29)13(14)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has a role as a mouse metabolite. It derives from a phosphonic acid and an acetaldehyde. It is a conjugate acid of a phosphonoacetaldehyde(1-).
IUPAC name: 2-oxoethylphosphonic acid
SMILES: O=CCP(=O)(O)O
SELFIES: [O][=C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
Topological polar surface area: 74.6
XLogP: -2.1
The molecule is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a terpenoid indole alkaloid, a sesquiterpenoid and a monocarboxylic acid.
IUPAC name: 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILES: CC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCC(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1
Topological polar surface area: 53.1
XLogP: 5.6
The molecule is a 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid and a bile acid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,6-dien-24-oate.
IUPAC name: (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C][=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/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
Topological polar surface area: 54.4
XLogP: 5.2
The molecule is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid.
IUPAC name: (2R)-2-hydroxybutane-1,2,4-tricarboxylic acid
SMILES: O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1
Topological polar surface area: 132.0
XLogP: -1.7
The molecule is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-).
IUPAC name: 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
SMILES: CC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]1CCC(=O)O
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][C@@][Ring1][#Branch2][Branch1][C][C][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][Ring2][=N][Ring1][#C][/C][=C][\N][C@@][Branch1][C][C][Branch2][Ring1][P][C@@H1][N][=C][Branch1][=Branch1][C][Ring2][Ring1][=N][C][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][=N][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 310.0
XLogP: -0.2
The molecule is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan.
IUPAC name: 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILES: CC([O-])=NC(Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1
Topological polar surface area: 85.0
XLogP: 1.7