introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a methylthio group. It is a sulfur-containing amino acid, a L-aspartic acid derivative, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and a methyl sulfide. It derives from a 3-thio-L-aspartic acid. It is a conjugate acid of a 3-methylthioaspartate(1-).
IUPAC name: (2R)-2-amino-3-methylsulfanylbutanedioic acid
SMILES: CSC(C(=O)O)[C@H](N)C(=O)O
SELFIES: [C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3?/m0/s1
Topological polar surface area: 126.0
XLogP: -3.1
The molecule is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function. It is a monocarboxylic acid anion and a purine nucleoside. It is a conjugate base of a 9-riburonosyladenine.
IUPAC name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1
Topological polar surface area: 159.0
XLogP: -0.2
The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
IUPAC name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][#Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
Topological polar surface area: 46.5
XLogP: 4.5
The molecule is a non-proteinogenic alpha-amino acid. It derives from a 2-butenoic acid. It is a conjugate acid of a 2-aminobut-2-enoate. It is a tautomer of a 2-aminobut-2-enoic acid zwitterion, a 2-iminobutanoic acid and a 2-iminobutanoic acid zwitterion.
IUPAC name: (Z)-2-aminobut-2-enoic acid
SMILES: C/C=C(\N)C(=O)O
SELFIES: [C][/C][=C][Branch1][C][\N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
Topological polar surface area: 63.3
XLogP: 0.1
The molecule is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (S)-isoflavan.
IUPAC name: (3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILES: COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1
Topological polar surface area: 68.2
XLogP: 2.9
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O4/c14-9(7-11(15)17)12(18)16-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1
Topological polar surface area: 136.0
XLogP: -4.0
The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol.
IUPAC name: (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
SMILES: COc1cc(C(=O)[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@@H1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Ring1][S][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O]
InChI: InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+,22+/m0/s1
Topological polar surface area: 124.0
XLogP: 1.5
The molecule is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(4-azaniumylbutanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)CCCN
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][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][N]
InChI: InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 428.0
XLogP: -8.9
The molecule is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 4-methylthio-2-oxobutanoic acid.
IUPAC name: 4-methylsulfanyl-2-oxobutanoate
SMILES: CSCCC(=O)C(=O)[O-]
SELFIES: [C][S][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
Topological polar surface area: 82.5
XLogP: 0.9
The molecule is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 3-(2-methylthioethyl)malate(2-).
IUPAC name: 2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid
SMILES: CSCCC(C(=O)O)C(O)C(=O)O
SELFIES: [C][S][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
Topological polar surface area: 120.0
XLogP: -0.3
The molecule is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](CS)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][=Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C69H98N14O16S/c1-8-38(5)57(82-67(96)58(39(6)9-2)81-60(89)46(71)30-42-24-26-44(84)27-25-42)66(95)75-48(22-15-16-28-70)61(90)73-35-54(85)80-56(37(3)4)65(94)77-49(31-41-18-11-10-12-19-41)62(91)76-50(32-43-34-72-47-21-14-13-20-45(43)47)63(92)78-51(33-55(86)87)68(97)83-29-17-23-53(83)64(93)74-40(7)59(88)79-52(36-100)69(98)99/h10-14,18-21,24-27,34,37-40,46,48-53,56-58,72,84,100H,8-9,15-17,22-23,28-33,35-36,70-71H2,1-7H3,(H,73,90)(H,74,93)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,88)(H,80,85)(H,81,89)(H,82,96)(H,86,87)(H,98,99)/t38-,39-,40-,46-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1
Topological polar surface area: 475.0
XLogP: -1.5
The molecule is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.
IUPAC name: 6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2c[nH]c(=NC(CCO)CCO)nc21
SELFIES: [C][N][C][=Branch1][C][=O][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][NH1][C][=Branch1][O][=N][C][Branch1][Ring2][C][C][O][C][C][O][N][=C][Ring1][=C][Ring2][Ring1][N]
InChI: InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
Topological polar surface area: 108.0
XLogP: 2.4
The molecule is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles.
IUPAC name: N-[6-chloro-3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-methylphenyl]methanesulfonamide
SMILES: Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O
SELFIES: [C][C][=C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][N][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)
Topological polar surface area: 88.2
XLogP: 0.9
The molecule is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-[(E)-hexadec-1-enoxy]-2-hydroxypropyl] phosphate
SMILES: CCCCCCCCCCCCCC/C=C/OC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+/t21-/m1/s1
Topological polar surface area: 116.0
XLogP: 5.1
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.
IUPAC name: [(2R,3S,5R)-5-[2,4-dioxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=c1nc(O)c(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][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][N][Ring2][Ring1][Ring2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N]
InChI: InChI=1S/C16H25N2O14P/c19-3-8-11(21)12(22)13(23)15(32-8)29-4-6-2-18(16(25)17-14(6)24)10-1-7(20)9(31-10)5-30-33(26,27)28/h2,7-13,15,19-23H,1,3-5H2,(H,17,24,25)(H2,26,27,28)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1
Topological polar surface area: 245.0
XLogP: -5.7
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[3-[2-(trifluoromethyl)phenyl]propanoylamino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)CCc1ccccc1C(F)(F)F)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C71H101F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,35-38,43-49,57-59,89H,8,14-15,20-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.2
The molecule is a D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has a role as a human metabolite and a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2,6-bisphosphate(4-).
IUPAC name: [(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
Topological polar surface area: 203.0
XLogP: -5.0
The molecule is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is a phosphatidylcholine 24:0, a tetradecanoate ester and a decanoate ester.
IUPAC name: [(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C32H64NO8P/c1-6-8-10-12-14-15-16-17-19-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-18-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1
Topological polar surface area: 111.0
XLogP: 9.1
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.4
The molecule is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring2][=Branch1][C][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/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1
Topological polar surface area: 223.0
XLogP: -0.2
The molecule is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-).
IUPAC name: (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILES: O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][=N]
InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
Topological polar surface area: 145.0
XLogP: -2.8
The molecule is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.
IUPAC name: 12-hydroxydodecanoic acid
SMILES: O=C(O)CCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
Topological polar surface area: 57.5
XLogP: 3.6
The molecule is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is a hydroxy monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 7(S),8(S)-DiHODE.
IUPAC name: (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.6