introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.
IUPAC name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol
SMILES: COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][=C][C][=C][Branch1][Branch1][/C][=C][/C][O][C][=C][Ring1][#Branch2][O][C][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1
Topological polar surface area: 109.0
XLogP: 1.5
The molecule is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.
IUPAC name: (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H]1O[C@@H]1C(=O)O)C(O)=NCCCCNC(=N)N
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@H1][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
Topological polar surface area: 172.0
XLogP: -0.9
The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][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][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1
Topological polar surface area: 304.0
XLogP: -6.1
The molecule is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.
IUPAC name: (2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid
SMILES: C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)O
SELFIES: [C][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m1/s1
Topological polar surface area: 73.3
XLogP: 1.6
The molecule is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.
IUPAC name: (2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal
SMILES: C/C(=C\CC/C(C)=C/C=O)CO
SELFIES: [C][/C][=Branch1][O][=C][\C][C][/C][Branch1][C][C][=C][/C][=O][C][O]
InChI: InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+
Topological polar surface area: 37.3
XLogP: 1.8
The molecule is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.
IUPAC name: docosanedioic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][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]
InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
Topological polar surface area: 74.6
XLogP: 8.6
The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.
IUPAC name: (7Z,10Z,12E,14S,16Z,19Z)-14,21-dihydroxydocosa-7,10,12,16,19-pentaenoic acid
SMILES: CC(O)/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6,8,11-14,16-17,20-21,23-24H,4-5,7,9-10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,14-11-,16-12-,17-13+/t20?,21-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-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] 4-hydroxybenzenecarbothioate
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(O)cc1
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][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.3
The molecule is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.
IUPAC name: 4',5'-dibromo-2',7'-dinitro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILES: O=C1OC2(c3ccccc31)c1cc([N+](=O)[O-])c([O-])c(Br)c1Oc1c2cc([N+](=O)[O-])c([O-])c1Br
SELFIES: [O][=C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][O][O][C][=C][Ring2][Ring1][Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O-1][=C][Ring1][#Branch2][Br]
InChI: InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H/p-2
Topological polar surface area: 173.0
XLogP: 5.8
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-6-enoyl]oxypropyl] (Z)-octadec-6-enoate
SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,39H,3-22,27-38,42H2,1-2H3,(H,45,46)/b25-23-,26-24-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.6
The molecule is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.
IUPAC name: (2S)-2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid
SMILES: CC(C)(S)[C@@H](N=Cc1nc(Cc2ccccc2)oc1O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][S][C@@H1][Branch2][Ring1][=Branch1][N][=C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,21,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1
Topological polar surface area: 96.9
XLogP: 2.9
The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S][C][=Ring2][Ring1][Branch1][NH1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Topological polar surface area: 228.0
XLogP: -4.5
The molecule is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.
IUPAC name: (2S)-2-amino-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
SMILES: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1
Topological polar surface area: 92.9
XLogP: -3.1
The molecule is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.
IUPAC name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][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][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23?/m1/s1
Topological polar surface area: 185.0
XLogP: 0.8
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from an erucic acid.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][=N][C@@H1][Branch2][#Branch1][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1
Topological polar surface area: 373.0
XLogP: 9.0
The molecule is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.
IUPAC name: (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-[[(3S)-3-carboxy-3-hydroxypropyl]amino]butanoic acid
SMILES: O=C(O)[C@H](CCO)NCC[C@H](NCC[C@H](O)C(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring2][C][C][O][N][C][C][C@H1][Branch1][=N][N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1
Topological polar surface area: 176.0
XLogP: -6.6
The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.
IUPAC name: 8-(2-hydroxyethyl)-6-methylpteridine-2,4-dione
SMILES: Cc1cn(CCO)c2nc(=O)nc(O)c-2n1
SELFIES: [C][C][=C][N][Branch1][Ring2][C][C][O][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][#C]
InChI: InChI=1S/C9H10N4O3/c1-5-4-13(2-3-14)7-6(10-5)8(15)12-9(16)11-7/h4,14H,2-3H2,1H3,(H,12,15,16)
Topological polar surface area: 94.4
XLogP: -1.2
The molecule is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES: COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][O][=C][C][=C][Ring1][#Branch2][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]
InChI: InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 129.0
XLogP: -1.3
The molecule is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.
IUPAC name: 6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILES: COc1cc(/C(C)=C/CO)oc(=O)c1C
SELFIES: [C][O][C][C][=C][Branch1][Branch2][/C][Branch1][C][C][=C][/C][O][O][C][=Branch1][C][=O][C][=Ring1][N][C]
InChI: InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3/b7-4+
Topological polar surface area: 55.8
XLogP: 1.2
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.
IUPAC name: (3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.
IUPAC name: 3-methylsulfanylpropanoate
SMILES: CSCCC(=O)[O-]
SELFIES: [C][S][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
Topological polar surface area: 65.4
XLogP: 1.0
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).
IUPAC name: 2,5-dichloro-4-[5-methyl-3-oxo-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
SMILES: Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [C][C][NH1][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][Cl][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,21H,1H3,(H,24,25,26)(H,27,28,29)/p-2
Topological polar surface area: 188.0
XLogP: 2.4
The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
IUPAC name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][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][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
Topological polar surface area: 210.0
XLogP: 10.5
The molecule is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[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@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
IUPAC name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [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/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
Topological polar surface area: 43.4
XLogP: 3.9