introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a carboxamide, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a 4-aminobenzoic acid and an ascr#7. It is a conjugate acid of an ascr#8(1-).
IUPAC name: 4-[[(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoyl]amino]benzoic acid
SMILES: C[C@H](CC/C=C/C(=O)Nc1ccc(C(=O)O)cc1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch2][C][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)/b6-4+/t12-,13+,16-,17-,20-/m1/s1
Topological polar surface area: 125.0
XLogP: 1.3
The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisopentadecanoyl-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] 13-methyl-3-oxotetradecanethioate
SMILES: CC(C)CCCCCCCCCC(=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][Branch1][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][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/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.4
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is an arenesulfonic acid, a member of azobenzenes, a secondary amino compound and an aromatic amine. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
IUPAC name: 3-[(4-anilinophenyl)diazenyl]benzenesulfonic acid
SMILES: O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)
Topological polar surface area: 99.5
XLogP: 4.0
The molecule is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.
IUPAC name: [(3R,5R,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][P][Ring1][=Branch2][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Topological polar surface area: 69.7
XLogP: 4.7
The molecule is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It derives from an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-).
IUPAC name: [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1
Topological polar surface area: 137.0
XLogP: -3.6
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
IUPAC name: (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacos-17-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[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][C][C][C][C][Branch1][C][O][=N][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][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.8
The molecule is a dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. It is a dioxo monocarboxylic acid, a dihydroxy monocarboxylic acid and an aldehyde. It derives from a hexanoic acid. It is a conjugate acid of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate.
IUPAC name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid
SMILES: O=C[C@@H](O)[C@@H](O)CC(=O)C(=O)O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1
Topological polar surface area: 112.0
XLogP: -2.1
The molecule is the L-enantiomer of citrulline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a protective agent, a nutraceutical, a micronutrient, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-citrulline. It is a tautomer of a L-citrulline zwitterion.
IUPAC name: (2S)-2-amino-5-(carbamoylamino)pentanoic acid
SMILES: N=C(O)NCCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Topological polar surface area: 118.0
XLogP: -4.3
The molecule is the 5-formimidoyl derivative of tetrahydrofolic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-formimidoyltetrahydrofolate(2-).
IUPAC name: (2S)-2-[[4-[[(6S)-2-amino-5-methanimidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=CN1c2c(O)nc(=N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
SELFIES: [N][=C][N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][C@@H1][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1
Topological polar surface area: 222.0
XLogP: -1.2
The molecule is a macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has a role as an immunosuppressive agent, an antineoplastic agent, an antibacterial drug, a mTOR inhibitor, a bacterial metabolite and an anticoronaviral agent. It is a cyclic acetal, a cyclic ketone, an ether, a secondary alcohol, an organic heterotricyclic compound, an antibiotic antifungal drug and a macrolide lactam.
IUPAC name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
SELFIES: [C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][-/Ring2][Branch1][=C][C]
InChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
Topological polar surface area: 195.0
XLogP: 6.0
The molecule is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a primary arylamine, a member of phenols and a member of benzamides.
IUPAC name: 3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-2-hydroxybenzamide
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20+,21-,24-,25-,26-,28-/m0/s1
Topological polar surface area: 227.0
XLogP: 6.4
The molecule is a member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has a role as a cofactor. It derives from a 6-decylubiquinol.
IUPAC name: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES: CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Ring1][N][=O]
InChI: InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
Topological polar surface area: 52.6
XLogP: 6.0
The molecule is a is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position. It is a conjugate acid of a 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-).
IUPAC name: 3-phosphonooxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILES: O=C(O)C(COP(=O)(O)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1
Topological polar surface area: 203.0
XLogP: -4.2
The molecule is 2'-deoxyytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It is a secondary carboxamide and a pyrimidine 2'-deoxyribonucleoside.
IUPAC name: N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
SMILES: CC(O)=Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
SELFIES: [C][C][Branch1][C][O][=N][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C]
InChI: InChI=1S/C11H15N3O5/c1-6(16)12-9-2-3-14(11(18)13-9)10-4-7(17)8(5-15)19-10/h2-3,7-8,10,15,17H,4-5H2,1H3,(H,12,13,16,18)/t7-,8+,10+/m0/s1
Topological polar surface area: 112.0
XLogP: -1.0
The molecule is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde.
IUPAC name: (E)-5-hydroxy-2-[(E)-2-oxidoethenyl]-4,5-dioxopent-2-enoate
SMILES: O=C(O)C(=O)/C=C(\C=C\[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][Ring2][\C][=C][\O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,8H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3+
Topological polar surface area: 118.0
XLogP: 0.8
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has a role as a mouse metabolite and a human metabolite.
IUPAC name: [(2R)-2-acetyloxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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][C][=O]
InChI: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-22-25(33-24(2)27)23-32-34(28,29)31-21-19-26(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1
Topological polar surface area: 94.1
XLogP: 6.0
The molecule is a monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.
IUPAC name: (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)[O-]
SELFIES: [C][C][Branch2][Ring2][S][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][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][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 101.0
XLogP: 5.9
The molecule is a benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is a conjugate base of a 2-(beta-D-glucopyranosyloxy)benzoic acid.
IUPAC name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILES: O=C([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][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]
InChI: InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1
Topological polar surface area: 140.0
XLogP: -0.8
The molecule is an O-acylcarnitine having (9Z)-3-hydroxydodecenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 3-[(Z)-3-hydroxydodec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CC/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h6-7,16-17,21H,5,8-15H2,1-4H3/b7-6-
Topological polar surface area: 86.7
XLogP: 3.3
The molecule is a fatty acid methyl ester consisting of methyl hexanoate, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl hexanoate.
IUPAC name: methyl 6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexanoate
SMILES: COC(=O)CCCCCC1CC2C1C1C3C4CCC4C3C21
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][Ring1][Ring2][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][Branch2]
InChI: InChI=1S/C19H28O2/c1-21-14(20)6-4-2-3-5-10-9-13-15(10)19-17-12-8-7-11(12)16(17)18(13)19/h10-13,15-19H,2-9H2,1H3
Topological polar surface area: 26.3
XLogP: 4.8
The molecule is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 4-hydroxy-3-octaprenylbenzoic acid.
IUPAC name: 4-carboxy-2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenolate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+
Topological polar surface area: 60.4
XLogP: 16.7
The molecule is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has a role as an epitope.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[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][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][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][Ring2][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(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/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: -6.9
The molecule is a diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
IUPAC name: (1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILES: O=C(/C=C/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
SELFIES: [O][=C][Branch1][S][/C][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+
Topological polar surface area: 57.5
XLogP: 4.0
The molecule is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine zwitterion.
IUPAC name: 2-aminoethanesulfinic acid
SMILES: NCCS(=O)O
SELFIES: [N][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Topological polar surface area: 82.5
XLogP: -1.5
The molecule is a biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. It has a role as a bone density conservation agent and a platelet aggregation inhibitor. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.
IUPAC name: 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=C][O][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
Topological polar surface area: 141.0
XLogP: 6.0