introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-6-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C44H79NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-39(48)45-36(40(49)37(47)32-31-35-28-25-24-26-29-35)34-53-44-43(52)42(51)41(50)38(33-46)54-44/h24-26,28-29,36-38,40-44,46-47,49-52H,2-23,27,30-34H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Topological polar surface area: 169.0
XLogP: 11.1
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid.
IUPAC name: 2-(3-carboxypropoxycarbonyl)benzoic acid
SMILES: O=C(O)CCCOC(=O)c1ccccc1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
Topological polar surface area: 101.0
XLogP: 1.0
The molecule is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.
IUPAC name: sodium;[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] sulfate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+]
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][P][Ring1][N][C][O][Ring2][Ring1][C].[Na+1]
InChI: InChI=1S/C27H46O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1
Topological polar surface area: 125.0
The molecule is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
IUPAC name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][C][=C][C@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1
Topological polar surface area: 166.0
XLogP: 0.8
The molecule is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline.
IUPAC name: 3-aminobenzamide
SMILES: N=C(O)c1cccc(N)c1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
Topological polar surface area: 69.1
XLogP: -0.5
The molecule is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-deamino-2'-hydroxyparomamine.
IUPAC name: [(1R,2S,3R,4R,5S)-5-azaniumyl-2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]azanium
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [NH3+1][C@@H1][C][C@H1][Branch1][C][NH3+1][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][Ring2][O]
InChI: InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 195.0
XLogP: -4.8
The molecule is a polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. It is an enol, a member of 4-pyranones, a C-nitro compound and a polyketide. It derives from a deoxyspectinabilin. It is a conjugate acid of a demethyldeoxyspectinabilin(1-).
IUPAC name: 4-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-2-one
SMILES: CC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C
SELFIES: [C][C][=Branch2][Ring1][=Branch1][=C][\C][Branch1][C][C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][/C][=C][Branch1][C][C][/C][=C][Branch1][C][\C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O][C][=Ring1][=Branch2][C]
InChI: InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+
Topological polar surface area: 92.4
XLogP: 7.6
The molecule is a hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14Z)-hexadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexadec-14-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C/C=C\CCCCCCCCCCCCC(=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][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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b5-4-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.5
The molecule is an N-hydroxyamino acid that is derived from L-valine. It is a N-hydroxy-alpha-amino-acid, a member of hydroxylamines and a hydroxy-L-valine. It is a conjugate acid of a N-hydroxy-L-valinate.
IUPAC name: (2S)-2-(hydroxyamino)-3-methylbutanoic acid
SMILES: CC(C)[C@H](NO)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 69.6
XLogP: -2.0
The molecule is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an antiviral drug and a radiosensitizing agent. It is a pyrimidine 2'-deoxyribonucleoside, an organofluorine compound and a nucleoside analogue.
IUPAC name: 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][F][=C][N][Ring1][Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Topological polar surface area: 99.1
XLogP: -1.2
The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has a role as an antineoplastic agent and a plant metabolite. It derives from a Se-methylselenocysteine and a glutamic acid.
IUPAC name: 2-amino-5-[(1-carboxy-2-methylselanylethyl)amino]-5-oxopentanoic acid
SMILES: C[Se]CC(N=C(O)CCC(N)C(=O)O)C(=O)O
SELFIES: [C][Se][C][C][Branch1][P][N][=C][Branch1][C][O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
Topological polar surface area: 130.0
The molecule is the (R)-enantiomer of flavanone. It is an enantiomer of a (2S)-flavanone. It derives from a hydride of a (2R)-flavan.
IUPAC name: (2R)-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@H](c2ccccc2)Oc2ccccc21
SELFIES: [O][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1
Topological polar surface area: 26.3
XLogP: 3.2
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a hexadecadienoate. It is a conjugate base of a (9Z,12Z)-hexadecadienoic acid.
IUPAC name: (9Z,12Z)-hexadeca-9,12-dienoate
SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/p-1/b5-4-,8-7-
Topological polar surface area: 40.1
XLogP: 6.1
The molecule is a tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has a role as a metabolite. It is a dicarboxylic acid, an enone, a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a gibberellin A8. It derives from a hydride of an ent-gibberellane.
IUPAC name: (1S,2S,3S,4S,5R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC(=O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1
Topological polar surface area: 132.0
XLogP: -0.4
The molecule is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z)-eicosatrienoyl respectively. It derives from an oleic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/h20-22,24-25,27,31,33,44H,6-19,23,26,28-30,32,34-43H2,1-5H3/b22-20-,24-21-,27-25-,33-31-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.5
The molecule is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an oxiconazole(1+).
IUPAC name: (Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine;nitric acid
SMILES: Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][\C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;
Topological polar surface area: 106.0
The molecule is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a guanosine 5'-phosphate. It is a conjugate base of a GTP. It is a conjugate acid of a GTP(4-).
IUPAC name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring2][#Branch2][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 303.0
XLogP: -6.0
The molecule is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate.
IUPAC name: [oxido-[(2S,3S,5R,6S)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyphosphoryl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1?,2-,3+,4-,5-,6?/m0/s1
Topological polar surface area: 484.0
XLogP: -12.4
The molecule is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is an organic sodium salt and an organosulfonate salt. It contains a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
IUPAC name: sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentane-1-sulfonate
SMILES: C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
SELFIES: [C][C@H1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C].[Na+1]
InChI: InChI=1S/C24H42O5S.Na/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26;/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-;/m1./s1
Topological polar surface area: 106.0
The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)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@H1][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=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][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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.3
The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.
IUPAC name: 3,6,8-trihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracen-1-olate
SMILES: CCCCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1
Topological polar surface area: 138.0
XLogP: 4.7
The molecule is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILES: CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [C][N][C][C@H1][Branch2][Ring2][#C][C][Branch1][C][O][=N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2].[C][N][C][C@H1][Branch2][Ring2][#C][C][Branch1][C][O][=N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1
Topological polar surface area: 352.0
The molecule is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.
IUPAC name: 5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES: c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1
SELFIES: [C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][#Branch2][C][Ring1][=Branch1]
InChI: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1
Topological polar surface area: 42.4
XLogP: 0.8