introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid.
IUPAC name: (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: O=C([O-])[C@@H]1CC[C@H]2CC(=O)N21
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1
Topological polar surface area: 60.4
XLogP: 0.3
The molecule is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.
IUPAC name: hypochlorous acid
SMILES: OCl
SELFIES: [O][Cl]
InChI: InChI=1S/ClHO/c1-2/h2H
Topological polar surface area: 20.2
XLogP: 0.3
The molecule is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid.
IUPAC name: methyl undecanoate
SMILES: CCCCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
Topological polar surface area: 26.3
XLogP: 5.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-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)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
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-1][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@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1
Topological polar surface area: 434.0
XLogP: -5.4
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-pentadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
SELFIES: [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][O][Ring1][Branch2]
InChI: InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(22)23-19/h16-17,21H,2-15H2,1H3
Topological polar surface area: 46.5
XLogP: 7.8
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 188.0
XLogP: -3.8
The molecule is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).
IUPAC name: (1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C=O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=O]
InChI: InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1
Topological polar surface area: 74.6
XLogP: 3.0
The molecule is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.
IUPAC name: sodium;(3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILES: O=C([O-])C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O].[Na+1]
InChI: InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3-,4?,6+;/m0./s1
Topological polar surface area: 130.0
The molecule is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.
IUPAC name: 4-hydroxydodecanoic acid
SMILES: CCCCCCCCC(O)CCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
Topological polar surface area: 57.5
XLogP: 3.4
The molecule is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.
IUPAC name: (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](CO)OC(O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][N][O]
InChI: InChI=1S/C9H15NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h5-7,11,13,16H,2-3H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1
Topological polar surface area: 136.0
XLogP: -2.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(8Z,11Z)-icosa-8,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\C/C=C\CCCCCCC(=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][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/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.9
The molecule is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.
IUPAC name: sulfanol
SMILES: OS
SELFIES: [O][S]
InChI: InChI=1S/H2OS/c1-2/h1-2H
Topological polar surface area: 21.2
XLogP: 0.0
The molecule is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.
IUPAC name: (3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol
SMILES: CO/N=C(/C(O)CO)C(O)C(O)/C=N/OC
SELFIES: [C][O][/N][=C][Branch1][#Branch1][/C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][/C][=N][/O][C]
InChI: InChI=1S/C8H16N2O6/c1-15-9-3-5(12)8(14)7(10-16-2)6(13)4-11/h3,5-6,8,11-14H,4H2,1-2H3/b9-3+,10-7-
Topological polar surface area: 124.0
XLogP: -1.9
The molecule is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
IUPAC name: (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1
Topological polar surface area: 37.3
XLogP: 8.1
The molecule is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.
IUPAC name: methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]acetate
SMILES: C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][O][C][C@H1][C@H1][C][C@@H1][N][Branch2][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C@@H1][Ring1][S][Ring1][=Branch2][C][C@H1][Ring1][P][C][C]
InChI: InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1
Topological polar surface area: 61.0
XLogP: 5.8
The molecule is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.
IUPAC name: 3-acetamidopropyl-[4-(3-acetamidopropylazaniumyl)butyl]azanium
SMILES: CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][NH2+1][C][C][C][C][NH2+1][C][C][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2
Topological polar surface area: 91.4
XLogP: -0.6
The molecule is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][O][C][=C][C][Branch2][Ring1][#C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][=C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
Topological polar surface area: 178.0
XLogP: 0.7
The molecule is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
IUPAC name: 2-amino-3-oxobutanoic acid
SMILES: CC(=O)C(N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)
Topological polar surface area: 80.4
XLogP: -3.4
The molecule is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.
IUPAC name: 5-hydroxy-5-(hydroxymethyl)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=CC(O)(CO)OC5=O)CC[C@]4(C)C3=CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][S][C][=C][C][Branch1][C][O][Branch1][Ring1][C][O][O][C][Ring1][Branch2][=O][C][C][C@][Ring1][#C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C27H38O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h6,14,17-18,20,28,31H,7-13,15H2,1-5H3/t17-,18-,20-,24+,25-,26+,27?/m0/s1
Topological polar surface area: 83.8
XLogP: 4.0
The molecule is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 312.0
XLogP: 0.7
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.
IUPAC name: (Z)-18-hydroxyoctadec-9-enoate
SMILES: O=C([O-])CCCCCCC/C=C\CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1-
Topological polar surface area: 60.4
XLogP: 6.3
The molecule is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).
IUPAC name: 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILES: CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
Topological polar surface area: 74.6
XLogP: 6.5
The molecule is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methylsulfinyl-N-sulfooxyheptanimidothioate
SMILES: CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][O][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/t9-,11-,12+,13-,14+,27?/m1/s1
Topological polar surface area: 236.0
XLogP: -1.2
The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)57-26-14(7-39)54-30(51)16(36-11(4)41)27(26)58-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1
Topological polar surface area: 404.0
XLogP: -8.5
The molecule is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.
IUPAC name: dichloroplatinum
SMILES: [Cl-].[Cl-].[Pt+2]
SELFIES: [Cl-1].[Cl-1].[Pt+2]
InChI: InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2
Topological polar surface area: 0.0
The molecule is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(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][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 341.0
XLogP: -6.1
The molecule is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes.
IUPAC name: [2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl]-imidazol-1-ylmethanone
SMILES: CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
SELFIES: [C][C][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3
Topological polar surface area: 47.4
XLogP: 3.8