introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has a role as a mouse metabolite. It is a (2R)-2-hydroxy monocarboxylic acid and a thiol. It is a conjugate acid of a 3-mercaptolactate.
IUPAC name: (2R)-2-hydroxy-3-sulfanylpropanoic acid
SMILES: O=C(O)[C@@H](O)CS
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][S]
InChI: InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1
Topological polar surface area: 58.5
XLogP: -0.5
The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin.
IUPAC name: (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione
SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][N][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch2][=C][C][=C][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)43)3-7-19(41)13-20(42)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-56-38-35(51)32(48)29(45)26(59-38)15-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-12,25-40,43-52H,13-16H2,1-2H3/b7-3+,8-4+/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-/m1/s1
Topological polar surface area: 331.0
XLogP: -2.9
The molecule is a mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-).
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1
Topological polar surface area: 285.0
XLogP: 14.5
The molecule is a serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of a L-serine. It is an enantiomer of a D-serinium.
IUPAC name: [(1S)-1-carboxy-2-hydroxyethyl]azanium
SMILES: [NH3+][C@@H](CO)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1
Topological polar surface area: 85.2
XLogP: -3.1
The molecule is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone.
IUPAC name: (5R,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1
Topological polar surface area: 94.8
XLogP: 2.1
The molecule is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.
IUPAC name: 2-amino-6-(2,4-dinitroanilino)hexanoic acid
SMILES: NC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)
Topological polar surface area: 167.0
XLogP: -0.4
The molecule is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a porphobilinogen.
IUPAC name: 3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
SMILES: NCc1[nH]cc(CCC(=O)[O-])c1CC(=O)O
SELFIES: [N][C][C][NH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1
Topological polar surface area: 124.0
XLogP: -2.2
The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
IUPAC name: [(2R,3S,4S)-3-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4,5-trihydroxypentyl] dihydrogen phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H]([C@H](O)COP(=O)(O)O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][#C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1
Topological polar surface area: 365.0
XLogP: -8.4
The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate.
IUPAC name: 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
SMILES: O=C(O)c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][NH1][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=Ring1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)
Topological polar surface area: 84.7
XLogP: 4.1
The molecule is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
IUPAC name: (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1[C@@H]2CC[C@H]3[C@@]45CC[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O
SELFIES: [C][=C][C@@H1][C][C][C@H1][C@@][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Ring1][P][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.4
The molecule is a tripeptide composed of L-leucine, L-valine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a glycine.
IUPAC name: 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(O)=NCC(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C13H25N3O4/c1-7(2)5-9(14)12(19)16-11(8(3)4)13(20)15-6-10(17)18/h7-9,11H,5-6,14H2,1-4H3,(H,15,20)(H,16,19)(H,17,18)/t9-,11-/m0/s1
Topological polar surface area: 122.0
XLogP: -2.7
The molecule is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.
IUPAC name: (5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid
SMILES: CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-
Topological polar surface area: 77.8
XLogP: 4.4
The molecule is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.
IUPAC name: 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILES: CCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O
SELFIES: [C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)/t6-/m0/s1
Topological polar surface area: 101.0
XLogP: 0.4
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).
IUPAC name: (E,18R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadec-2-enoic acid
SMILES: C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C25H46O6/c1-20(30-25-23(27)19-22(26)21(2)31-25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(28)29/h16,18,20-23,25-27H,3-15,17,19H2,1-2H3,(H,28,29)/b18-16+/t20-,21+,22-,23-,25-/m1/s1
Topological polar surface area: 96.2
XLogP: 6.8
The molecule is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.
IUPAC name: (4R,8R)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
SMILES: CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@@]41O
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N][O][C@H1][O][C][=C][C@@][Ring1][N][Ring1][Branch1][O]
InChI: InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1
Topological polar surface area: 126.0
XLogP: 2.5
The molecule is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A.
IUPAC name: pentasodium;[2-[(2S,5R,8S,11S,14S,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(6R)-6-methyloctanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate
SMILES: CC[C@@H](C)CCCCC([O-])=N[C@@H](CCNCS(=O)(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCNCS(=O)(=O)O)C([O-])=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C1[O-])[C@@H](C)O.[Na+].[Na+].[Na+].[Na+].[Na+]
SELFIES: [C][C][C@@H1][Branch1][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][#Branch2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O-1][=N][C@H1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O-1][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Ring2][Branch1][S][O-1][C@@H1][Branch1][C][C][O].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1
Topological polar surface area: 749.0
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-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] (3S)-3-hydroxyoctanethioate
SMILES: 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@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/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1
Topological polar surface area: 409.0
XLogP: -4.0
The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-).
IUPAC name: (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
Topological polar surface area: 130.0
XLogP: -2.4
The molecule is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane.
IUPAC name: 5-iminohexane-1,2,3,4,6-pentol
SMILES: N=C(CO)C(O)C(O)C(O)CO
SELFIES: [N][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h4-12H,1-2H2
Topological polar surface area: 125.0
XLogP: -3.2
The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.
IUPAC name: ethyl 4-oxobutanoate
SMILES: CCOC(=O)CCC=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][=O]
InChI: InChI=1S/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3
Topological polar surface area: 43.4
XLogP: -0.1
The molecule is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen.
IUPAC name: 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
SMILES: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C@H1][O][C][C@H1][C@@H1][Ring1][Branch1][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
Topological polar surface area: 77.4
XLogP: 2.3
The molecule is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate.
IUPAC name: 2-hydroxypropanoic acid
SMILES: CC(O)C(=O)O
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
Topological polar surface area: 57.5
XLogP: -0.7
The molecule is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.
IUPAC name: (2E,4E)-6-hydroxy-6-oxohexa-2,4-dienoate
SMILES: O=C([O-])/C=C/C=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.
IUPAC name: (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trien-1-ol
SMILES: CC1=C(CC/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch1][P][C][C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,13,21H,7,10-12,14-15H2,1-5H3/b9-6+,16-8+,17-13+
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.
IUPAC name: (E,2S)-4-[(1S,3R,8S,9S,10R,12R)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-ene-1,2-diol
SMILES: OC[C@@H](O)/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3CCCO[C@H]3[C@H](O)[C@H]2O1
SELFIES: [O][C][C@@H1][Branch1][C][O][/C][=C][/C@H1][C][=C][C][C@@H1][O][C@@H1][C][C][C][O][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring1][O][O][Ring1][S]
InChI: InChI=1S/C16H24O6/c17-9-10(18)6-7-11-3-1-4-13-16(21-11)14(19)15-12(22-13)5-2-8-20-15/h1,3,6-7,10-19H,2,4-5,8-9H2/b7-6+/t10-,11+,12+,13-,14-,15+,16-/m0/s1
Topological polar surface area: 88.4
XLogP: -0.4