introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.
IUPAC name: 1,3,8,10,11-pentahydroxytetracene-5,12-dione
SMILES: O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(O)c1c2O
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][O]
InChI: InChI=1S/C18H10O7/c19-7-1-6-2-9-15(17(24)13(6)11(21)4-7)18(25)14-10(16(9)23)3-8(20)5-12(14)22/h1-5,19-22,24H
Topological polar surface area: 135.0
XLogP: 2.9
The molecule is a fructosamine, a glyco-amino acid and a glycine derivative. It has a role as a human metabolite. It is a conjugate acid of a fructosylglycinate.
IUPAC name: 2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]acetic acid
SMILES: O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1
Topological polar surface area: 147.0
XLogP: -5.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 6-phosphate.
IUPAC name: [(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -4.1
The molecule is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin.
IUPAC name: 2,3,6,8,9-pentahydroxy-3-(2-oxopropyl)-2,4-dihydroanthracen-1-one
SMILES: CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1O
SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3
Topological polar surface area: 135.0
XLogP: 1.3
The molecule is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound.
IUPAC name: 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
SELFIES: [C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][/C][Ring1][#C][=C][\C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][O][Ring1][S]
InChI: InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-
Topological polar surface area: 129.0
XLogP: 4.2
The molecule is a polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+
Topological polar surface area: 113.0
XLogP: 6.3
The molecule is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).
IUPAC name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
SMILES: CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C]
InChI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
Topological polar surface area: 67.6
XLogP: 2.6
The molecule is a tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is a monocarboxylic acid, a tertiary amino compound and a nitrile.
IUPAC name: 5-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-methylanilino]pentanoic acid
SMILES: CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc(C#N)cc2)cc1
SELFIES: [C][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C21H22N2O2/c1-23(15-3-2-4-21(24)25)20-13-11-18(12-14-20)6-5-17-7-9-19(16-22)10-8-17/h5-14H,2-4,15H2,1H3,(H,24,25)/b6-5+
Topological polar surface area: 64.3
XLogP: 4.2
The molecule is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite.
IUPAC name: 2-methylbenzene-1,4-diol
SMILES: Cc1cc(O)ccc1O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
Topological polar surface area: 40.5
XLogP: 1.0
The molecule is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a narbomycin.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1
Topological polar surface area: 104.0
XLogP: 4.4
The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent.
IUPAC name: 7,8-dihydroxy-2-phenylchromen-4-one
SMILES: O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H
Topological polar surface area: 66.8
XLogP: 3.3
The molecule is a monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a guanidinoacetic acid.
IUPAC name: 2-(diaminomethylideneamino)acetate
SMILES: N=C(N)NCC(=O)[O-]
SELFIES: [N][=C][Branch1][C][N][N][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/p-1
Topological polar surface area: 105.0
XLogP: -0.9
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
IUPAC name: 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one
SMILES: C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c1O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C23H24O6/c1-6-23(4,5)16-18(26)13(8-7-11(2)3)21-15(20(16)28)17(25)12-9-10-14(24)19(27)22(12)29-21/h6-7,9-10,24,26-28H,1,8H2,2-5H3
Topological polar surface area: 107.0
XLogP: 6.0
The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
IUPAC name: 2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
SMILES: COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(O)cc1)O2
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3
Topological polar surface area: 74.2
XLogP: 2.5
The molecule is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage.
IUPAC name: (2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][#Branch1][C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][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][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C30H52O24/c1-7-8(35)2-9(36)27(46-7)53-24-21(44)30(54-25-17(40)15(38)10(3-31)47-26(25)45)50-13(6-34)23(24)52-29-20(43)18(41)22(12(5-33)49-29)51-28-19(42)16(39)14(37)11(4-32)48-28/h7-45H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1
Topological polar surface area: 387.0
XLogP: -8.6
The molecule is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
IUPAC name: 6-methyl-8-[(2S,3R)-2,3,5-trihydroxypentyl]pteridine-2,4-dione
SMILES: Cc1cn(C[C@H](O)[C@H](O)CCO)c2nc(=O)nc(O)c-2n1
SELFIES: [C][C][=C][N][Branch1][=N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][O][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C12H16N4O5/c1-6-4-16(5-8(19)7(18)2-3-17)10-9(13-6)11(20)15-12(21)14-10/h4,7-8,17-19H,2-3,5H2,1H3,(H,15,20,21)/t7-,8+/m1/s1
Topological polar surface area: 135.0
XLogP: -2.1
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.
IUPAC name: [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46?,47?/m1/s1
Topological polar surface area: 265.0
XLogP: 9.2
The molecule is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 3-oxo-Delta(4) steroid, an androstanoid, a 17-oxo steroid and a 1-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.
IUPAC name: (1S,8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@@]12C(=CC(=O)C[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@@][C][=Branch1][O][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][C][C][C@@H1][C@@H1][Ring1][N][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1
Topological polar surface area: 54.4
XLogP: 1.8
The molecule is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoxy]-2-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
SELFIES: [C][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][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C]
InChI: InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,39H,6-15,20-38H2,1-5H3/b18-16-,19-17-/t39-/m1/s1
Topological polar surface area: 94.1
XLogP: 12.0
The molecule is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 3-hydroxy-5-methylphenoxy group. It has a role as a metabolite. It is a member of benzoic acids, an aromatic ether and a member of phenols.
IUPAC name: 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid
SMILES: Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H14O5/c1-8-3-10(16)6-11(4-8)20-12-5-9(2)14(15(18)19)13(17)7-12/h3-7,16-17H,1-2H3,(H,18,19)
Topological polar surface area: 87.0
XLogP: 3.5
The molecule is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-16-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1
Topological polar surface area: 57.5
XLogP: 36.5
The molecule is a bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. It derives from a 2,3,6-trihydroxypyridine.
IUPAC name: 5-(2,5-dihydroxy-6-oxo-1H-pyridin-3-yl)-3,6-dihydroxy-1H-pyridin-2-one
SMILES: Oc1cc(-c2cc(O)c(O)nc2O)c(O)nc1O
SELFIES: [O][C][=C][C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][N][=C][Ring1][Branch2][O][=C][Branch1][C][O][N][=C][Ring1][S][O]
InChI: InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18)
Topological polar surface area: 139.0
XLogP: -1.4
The molecule is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanic acid. It is a conjugate acid of a pristanoyl-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] 2,6,10,14-tetramethylpentadecanethioate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=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][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][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/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.5
The molecule is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde.
IUPAC name: (NE)-N-(2-methylsulfanylethylidene)hydroxylamine
SMILES: CSC/C=N/O
SELFIES: [C][S][C][/C][=N][/O]
InChI: InChI=1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3/b4-2+
Topological polar surface area: 57.9
XLogP: 0.7
The molecule is a organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is a conjugate base of a glycerol 1-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[2,3-dihydroxypropoxy(oxido)phosphoryl]oxypropanoate
SMILES: N[C@@H](COP(=O)(O)OCC(O)CO)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4?,5-/m0/s1
Topological polar surface area: 167.0
XLogP: -5.3
The molecule is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol.
IUPAC name: (4S,6R)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione
SMILES: O=C1C(O)C(=O)[C@H](O)C(O)[C@@H]1O
SELFIES: [O][=C][C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?
Topological polar surface area: 115.0
XLogP: -2.7