introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-dehydro-L-gulonic acid 6-phosphate.
IUPAC name: (2S,4R,5S)-2,4,5-trihydroxy-3-oxo-6-phosphonatooxyhexanoate
SMILES: O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1
Topological polar surface area: 190.0
XLogP: -3.4
The molecule is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a L-aspartic acid derivative and a N-amidinoaspartic acid. It is a conjugate acid of a N-amidino-L-aspartate(1-) and a N-amidino-L-aspartate(2-).
IUPAC name: (2S)-2-(diaminomethylideneamino)butanedioic acid
SMILES: N=C(N)N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1
Topological polar surface area: 139.0
XLogP: -2.0
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-arachidonoyl-L-leucine.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=N[C@@H](CC(C)C)C(=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-1][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1
Topological polar surface area: 69.2
XLogP: 8.0
The molecule is a tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is an acetamide, an aldimine and a tetrol.
IUPAC name: N-(3,4,5,6-tetrahydroxy-1-iminohexan-2-yl)acetamide
SMILES: CC(O)=NC(C=N)C(O)C(O)C(O)CO
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][Ring1][C][=N][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C8H16N2O5/c1-4(12)10-5(2-9)7(14)8(15)6(13)3-11/h2,5-9,11,13-15H,3H2,1H3,(H,10,12)
Topological polar surface area: 134.0
XLogP: -3.3
The molecule is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CO[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][C@H1][Branch2][Ring2][#C][O][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1
Topological polar surface area: 246.0
XLogP: -4.7
The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).
IUPAC name: (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
SMILES: CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
SELFIES: [C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][#C][O][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1
Topological polar surface area: 110.0
XLogP: 6.2
The molecule is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has a role as a metabolite. It is an acetate ester and an organochlorine compound.
IUPAC name: 5-chlorooctyl acetate
SMILES: CCCC(Cl)CCCCOC(C)=O
SELFIES: [C][C][C][C][Branch1][C][Cl][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C10H19ClO2/c1-3-6-10(11)7-4-5-8-13-9(2)12/h10H,3-8H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.1
The molecule is a cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has a role as an antimicrobial agent, a radical scavenger and a bacterial metabolite. It is a member of phenols, a carboxylic ester, a member of 1,3-oxazoles and a cyclic hydroxamic acid.
IUPAC name: [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] (2S)-6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES: CCCCCCCCCC(OC(=O)[C@H](CCCCN(O)C=O)N=C(O)c1nc(-c2ccccc2O)oc1C)C(C)(C)C(O)=NC1CCCCN(O)C1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch2][Ring2][O][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][C][N][Branch1][C][O][C][=O][N][=C][Branch1][C][O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C][=Ring1][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O][C][Ring1][Branch2][=O]
InChI: InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)/t28?,29-,31?/m0/s1
Topological polar surface area: 212.0
XLogP: 6.4
The molecule is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It derives from a (-)-quinic acid and a trans-caffeic acid.
IUPAC name: (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
Topological polar surface area: 211.0
XLogP: 1.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion.
IUPAC name: (2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxycarbonylamino]-3-hydroxybutanoate
SMILES: C[C@@H](O)[C@H](N=C([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][N][=C][Branch1][C][O-1][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][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 267.0
XLogP: -3.2
The molecule is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,RS)-sulfoxaflor.
IUPAC name: [methyl-oxo-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
SMILES: C[C@@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=NC#N
SELFIES: [C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][S@][Branch1][C][C][=Branch1][C][=O][=N][C][#N]
InChI: InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18-/m0/s1
Topological polar surface area: 74.5
XLogP: 2.2
The molecule is conjugate base of S-(hydroxymethyl)glutathione. It has a role as a human metabolite. It is a conjugate base of a S-(hydroxymethyl)glutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch1][C][S][C][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1
Topological polar surface area: 212.0
XLogP: -3.4
The molecule is a glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. It is a member of 4'-methoxyisoflavones, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-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)cc(O)c3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][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][Branch1][C][O][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][=O][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1
Topological polar surface area: 199.0
XLogP: 0.9
The molecule is a molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of a molybdopterin adenine dinucleotide(3-).
IUPAC name: [[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(S)=C(S)[C@@H]1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch2][Ring2][P][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][C][Branch1][C][S][=C][Branch1][C][S][C@@H1][Ring2][Ring2][Ring2][N][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1
Topological polar surface area: 324.0
XLogP: -5.4
The molecule is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C14H25NO20S3/c1-4(16)15-7-9(18)11(6(32-13(7)20)3-31-37(24,25)26)34-14-10(19)12(35-38(27,28)29)8(17)5(33-14)2-30-36(21,22)23/h5-14,17-20H,2-3H2,1H3,(H,15,16)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 354.0
XLogP: -6.4
The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols, a monosaccharide derivative and a beta-D-glucoside. It derives from a hydrangenol.
IUPAC name: 3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
SMILES: O=C1OC(c2ccc(O)cc2)Cc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
SELFIES: [O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][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][O][=C][Ring2][Ring1][C][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1
Topological polar surface area: 146.0
XLogP: 0.8
The molecule is a benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has a role as a plant metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a quercetin O-glycoside, a tetrahydroxyflavone and a benzoate ester. It derives from a quercetin 3-O-beta-D-galactopyranoside and a 4-hydroxybenzoic acid.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1
SELFIES: [O][=C][Branch2][Branch1][=N][O][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][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/m1/s1
Topological polar surface area: 233.0
XLogP: 1.7
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-).
IUPAC name: 3-[(1R,2S,12Z,14S,15S,16Z,19S,20S)-5,9,19-tris(2-carboxyethyl)-4,10,15-tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5,8,10,12,16,18(24)-heptaen-14-yl]propanoic acid
SMILES: C[C@]1(O)c2[nH]c(c(CCC(=O)O)c2CC(=O)O)Cc2[nH]c(c(CC(=O)O)c2CCC(=O)O)/C=C2\N/C(=C\C3=N[C@]14OC(=O)C[C@@]4(C)[C@@H]3CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O
SELFIES: [C][C@][Branch1][C][O][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][/C][=C][\N][/C][=Branch2][Ring1][=C][=C][\C][=N][C@][Ring2][Ring2][#Branch1][O][C][=Branch1][C][=O][C][C@@][Ring1][=Branch1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44-46,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,30-16-/t23-,24-,40+,41+,42+,43-/m1/s1
Topological polar surface area: 364.0
XLogP: -1.0
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a 3-oxooctadecanoic acid. It is a conjugate acid of a 3-oxooctadecanoyl-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] 3-oxooctadecanethioate
SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=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/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.5
The molecule is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. It is an acetate ester, an acyclic carboxylic anhydride, an organochlorine compound and a member of xanthenes. It derives from a fluorescein.
IUPAC name: acetyl 4-(chloromethyl)-2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoate
SMILES: CC(=O)OC(=O)c1ccc(CCl)cc1C1c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(Cl)cc21
SELFIES: [C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C27H19Cl3O8/c1-12(31)35-24-9-22-18(7-20(24)29)26(19-8-21(30)25(36-13(2)32)10-23(19)38-22)17-6-15(11-28)4-5-16(17)27(34)37-14(3)33/h4-10,26H,11H2,1-3H3
Topological polar surface area: 105.0
XLogP: 5.7
The molecule is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene.
IUPAC name: (1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
SMILES: C/C1=C\CC[C@@]2(C)O[C@H]2CC(C)(C)/C=C/C1=O
SELFIES: [C][/C][=C][\C][C][C@@][Branch1][C][C][O][C@H1][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][Ring1][#C][=O]
InChI: InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1
Topological polar surface area: 29.6
XLogP: 3.3
The molecule is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes.
IUPAC name: 1,1,1,2,2,2-hexachloroethane
SMILES: ClC(Cl)(Cl)C(Cl)(Cl)Cl
SELFIES: [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
Topological polar surface area: 0.0
XLogP: 4.1