introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has a role as an epitope.
IUPAC name: 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-4',5,10-trihydroxy-9,14,15-trimethylspiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
SMILES: CC(=O)C[C@@H]1O[C@@H]2[C@@H](C)[C@H](O)[C@@H]3O[C@]4(C[C@H](O)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][O][C@][Branch1][#Branch2][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring1][=N][O][C@H1][Ring2][Ring1][Ring2][C][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1
Topological polar surface area: 115.0
XLogP: -0.1
The molecule is a monocarboxylic acid, a member of indoles, a member of 1,3-thiazoles and an imidothioate. It derives from a camalexin.
IUPAC name: 2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES: O=C(O)C1CSC(c2c[nH]c3ccccc23)=N1
SELFIES: [O][=C][Branch1][C][O][C][C][S][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)
Topological polar surface area: 90.8
XLogP: 1.9
The molecule is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.
IUPAC name: N,N-dimethyldecan-1-amine oxide
SMILES: CCCCCCCCCC[N+](C)(C)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O-1]
InChI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
Topological polar surface area: 18.1
XLogP: 4.2
The molecule is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are specified as oleoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from an all-cis-icosa-8,11,14-trienoic acid and an oleic acid.
IUPAC name: [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,44H,6-13,15,17-19,23,26,28-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.5
The molecule is an organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. It has a role as a metabolite. It is an organic disulfide and an organic aromatic compound.
IUPAC name: (benzyldisulfanyl)methylbenzene
SMILES: c1ccc(CSSCc2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][=N][C][S][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Topological polar surface area: 50.6
XLogP: 3.9
The molecule is a dipeptide formed from L-valine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-valine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
Topological polar surface area: 113.0
XLogP: -2.5
The molecule is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
SMILES: COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
Topological polar surface area: 55.8
XLogP: 3.1
The molecule is a terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is a monoterpenoid, a terpene lactone and an epsilon-lactone.
IUPAC name: 3-methyl-6-prop-1-en-2-yloxepan-2-one
SMILES: C=C(C)C1CCC(C)C(=O)OC1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3
Topological polar surface area: 26.3
XLogP: 2.6
The molecule is a primary ammonium ion derivative resulting from the protonation of the primary amino group of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. The major species at pH 7.3. It is a conjugate acid of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine.
IUPAC name: [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1
Topological polar surface area: 206.0
XLogP: -5.0
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-tryptophan. It derives from a L-asparagine and a L-tryptophan.
IUPAC name: (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][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][O]
InChI: InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1
Topological polar surface area: 151.0
XLogP: -3.7
The molecule is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a S-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
IUPAC name: (10S,11S,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-[[(3S)-3-methyl-2-oxopentanoyl]amino]-9,14,17-trioxo-N-[(Z)-prop-1-enyl]-8,13,16-triazatetracyclo[18.3.1.02,7.06,10]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide
SMILES: C/C=C\N=C(O)[C@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H]1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21-,25-,27-,33-/m0/s1
Topological polar surface area: 266.0
XLogP: -0.4
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion.
IUPAC name: [(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][C][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/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1
Topological polar surface area: 120.0
XLogP: 11.1
The molecule is a tetrahydroxyflavanone that is (S)-naringenin substituted by an additional hydroxy group at position 6. It has a role as a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
IUPAC name: (2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21
SELFIES: [O][=C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1
Topological polar surface area: 107.0
XLogP: 2.0
The molecule is a hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride. It has a role as an opioid analgesic. It contains an anileridine(2+).
IUPAC name: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate;dihydrochloride
SMILES: CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl.Cl
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1].[Cl].[Cl]
InChI: InChI=1S/C22H28N2O2.2ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;;/h3-11H,2,12-17,23H2,1H3;2*1H
Topological polar surface area: 55.6
The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-di(octadec-11-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] octadec-11-enoate
SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
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][Branch2][=Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][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/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,75-77,82H,5-24,33-74H2,1-4H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1
Topological polar surface area: 237.0
XLogP: 26.7
The molecule is uDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the sugar component has alpha-configuration. It is a conjugate acid of an UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
IUPAC name: [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 268.0
XLogP: -5.7
The molecule is a pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist and an angiogenesis modulating agent. It is a member of indazoles, an aminopyrimidine and a sulfonamide. It is a conjugate base of a pazopanib(1+).
IUPAC name: 5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O]
InChI: InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
Topological polar surface area: 127.0
XLogP: 3.1
The molecule is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34166[24-35] fragment of mating hormone A-factor 2 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]-4-methylpentanoyl]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](CC(C)C)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
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][Branch1][#Branch1][C][C][Branch1][C][C][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][#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]
InChI: InChI=1S/C70H100N14O16S/c1-8-39(5)58(83-68(97)59(40(6)9-2)82-61(90)47(72)31-43-24-26-45(85)27-25-43)67(96)77-49(22-15-16-28-71)62(91)74-36-56(86)76-50(30-38(3)4)63(92)78-51(32-42-18-11-10-12-19-42)64(93)79-52(33-44-35-73-48-21-14-13-20-46(44)48)65(94)80-53(34-57(87)88)69(98)84-29-17-23-55(84)66(95)75-41(7)60(89)81-54(37-101)70(99)100/h10-14,18-21,24-27,35,38-41,47,49-55,58-59,73,85,101H,8-9,15-17,22-23,28-34,36-37,71-72H2,1-7H3,(H,74,91)(H,75,95)(H,76,86)(H,77,96)(H,78,92)(H,79,93)(H,80,94)(H,81,89)(H,82,90)(H,83,97)(H,87,88)(H,99,100)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
Topological polar surface area: 475.0
XLogP: -1.2
The molecule is a steroid acid anion that is the conjugate base of (25S)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(7)-dafachronic acid.
IUPAC name: (2S,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILES: C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C][=C][C][C@H1][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/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 57.2
XLogP: 7.1
The molecule is the 5-diphospho derivative of (R)-mevalonic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-diphosphonatomevalonate(4-).
IUPAC name: (3R)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILES: C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
SELFIES: [C][C@@][Branch1][C][O][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.2
The molecule is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
IUPAC name: methyl 4-hydroxypiperidine-2-carboxylate
SMILES: COC(=O)C1CC(O)CCN1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][C][N][Ring1][#Branch1]
InChI: InChI=1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3
Topological polar surface area: 58.6
XLogP: -0.4
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HPDHE(1-). It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14-HPDHE.
IUPAC name: (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
Topological polar surface area: 69.6
XLogP: 5.8
The molecule is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](C[O+]=C(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc1-2
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1
Topological polar surface area: 208.0
The molecule is an amino tetrasaccharide consisting of four N-formyl-alpha-D-perosamine residues linked (1->2) throughout; forms the minimal structure for the A epitope of Brucella spp. It has a role as an epitope.
IUPAC name: N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]formamide
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@H]4[C@@H](O)[C@H](N=CO)[C@@H](C)O[C@@H]4O)O[C@H](C)[C@@H](N=CO)[C@@H]3O)O[C@H](C)[C@@H](N=CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N=CO
SELFIES: [C][C@H1][O][C@H1][Branch2][=Branch1][C][O][C@@H1][C@@H1][Branch2][Ring2][N][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Ring2][N][=C][O][C@@H1][Branch1][C][C][O][C@@H1][Ring1][O][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@@H1][Ring2][Ring1][#Branch1][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][N][=C][O]
InChI: InChI=1S/C28H46N4O17/c1-9-14(30-6-34)18(38)22(25(42)43-9)47-27-24(20(40)16(32-8-36)11(3)45-27)49-28-23(19(39)15(31-7-35)12(4)46-28)48-26-21(41)17(37)13(29-5-33)10(2)44-26/h5-28,37-42H,1-4H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1
Topological polar surface area: 302.0
XLogP: -5.3