introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch1][S][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][Ring2][Ring2][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
Topological polar surface area: 267.0
XLogP: -2.5
The molecule is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).
IUPAC name: (3R,4R)-4-amino-3-(1-carboxyethenoxy)cyclohexa-1,5-diene-1-carboxylic acid
SMILES: C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N)C(=O)O
SELFIES: [C][=C][Branch2][Ring1][C][O][C@@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
Topological polar surface area: 110.0
XLogP: -2.3
The molecule is a heparan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a D-glucopyranuronic acid. It is a tautomer of a heparosan D-glucuronic acid zwitterion.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1
Topological polar surface area: 212.0
XLogP: -7.0
The molecule is a disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has a role as a plant metabolite and a biological pigment. It is a disaccharide derivative, an olefinic compound, a tetrahydropyridine and a member of indoles. It derives from a betanidin.
IUPAC name: (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
SMILES: O=C(O)C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch2][=Branch1][#Branch1][=C][C][=N+1][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][O][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][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][#C][C][C@H1][Ring2][Ring2][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring2][Ring2][S]
InChI: InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
Topological polar surface area: 346.0
XLogP: -2.2
The molecule is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-minovincinine. It is an enantiomer of a (+)-minovincinine(1+).
IUPAC name: methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CCC[C@@]([C@@H](C)O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][C][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1
Topological polar surface area: 63.0
XLogP: 2.3
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-17,20,23,26,29-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC[C@@H](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][\C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 421.0
XLogP: 5.0
The molecule is an 11beta-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a human metabolite and a mouse metabolite.
IUPAC name: (8S,9S,10R,11S,13S,14S)-11-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@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
Topological polar surface area: 54.4
XLogP: 1.6
The molecule is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.
IUPAC name: bicyclo[2.2.2]octane-2,6-dione
SMILES: O=C1CC2CCC1C(=O)C2
SELFIES: [O][=C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch1]
InChI: InChI=1S/C8H10O2/c9-7-3-5-1-2-6(7)8(10)4-5/h5-6H,1-4H2
Topological polar surface area: 34.1
XLogP: 0.6
The molecule is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene.
IUPAC name: (2S,7R)-2,6,6,9-tetramethyl-11-methylidenetricyclo[5.4.0.02,8]undec-9-ene
SMILES: C=C1C=C(C)C2[C@@H]3C1[C@@]2(C)CCCC3(C)C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][C@@H1][C][Ring1][#Branch1][C@@][Ring1][Ring2][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C16H24/c1-10-9-11(2)13-14-12(10)16(13,5)8-6-7-15(14,3)4/h9,12-14H,1,6-8H2,2-5H3/t12?,13?,14-,16+/m0/s1
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas.
IUPAC name: hexafluoro-lambda6-sulfane
SMILES: FS(F)(F)(F)(F)F
SELFIES: [F][S][Branch1][C][F][Branch1][C][F][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/F6S/c1-7(2,3,4,5)6
Topological polar surface area: 1.0
XLogP: 4.2
The molecule is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It derives from an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine.
IUPAC name: 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione
SMILES: Cc1cc2nc3nc(O)nc(O)c3nc2cc1C
SELFIES: [C][C][=C][C][=N][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][N][=C][Ring1][N][C][=C][Ring1][S][C]
InChI: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Topological polar surface area: 84.0
XLogP: 1.1
The molecule is a C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has a role as a hypoglycemic agent, an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a C-glycosyl compound and a member of xanthones. It derives from a xanthone.
IUPAC name: 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
Topological polar surface area: 197.0
XLogP: -0.4
The molecule is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: [2,4,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILES: CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3
Topological polar surface area: 52.6
XLogP: 4.7
The molecule is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
SELFIES: [C][C][N][C][C@][Branch1][Ring2][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring1][=C][C@H1][Branch1][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][P][Ring1][#Branch1][C@][Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C@][Branch1][C][O][Branch1][#Branch1][C][C@H1][Ring1][#Branch1][Ring1][S][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.5
The molecule is a secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120鈩?. It has a role as a hepatotoxic agent, a carcinogenic agent, a polar aprotic solvent and a xenobiotic.
IUPAC name: 2-nitropropane
SMILES: CC(C)[N+](=O)[O-]
SELFIES: [C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
Topological polar surface area: 45.8
XLogP: 0.8
The molecule is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as an anticholesteremic drug. It is an organic sodium salt and a statin (semi-synthetic). It contains a pravastatin(1-).
IUPAC name: sodium;(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1].[Na+1]
InChI: InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
Topological polar surface area: 127.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1nc([O-])nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][Branch1][C][O-1][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 205.0
XLogP: -4.8
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch2][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H78N7O21P3S/c1-29-30(52)24-31(53)43(69-29)66-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-34(55)76-23-21-46-33(54)19-20-47-41(58)38(57)44(2,3)26-68-75(64,65)72-74(62,63)67-25-32-37(71-73(59,60)61)36(56)42(70-32)51-28-50-35-39(45)48-27-49-40(35)51/h27-32,36-38,42-43,52-53,56-57H,4-26H2,1-3H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/p-4/t29-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1
Topological polar surface area: 459.0
XLogP: 0.2
The molecule is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane.
IUPAC name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
Topological polar surface area: 89.0
XLogP: 2.5
The molecule is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-).
IUPAC name: (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1
Topological polar surface area: 309.0
XLogP: -6.4
The molecule is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#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][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C38H65NO29/c1-8-16(45)21(50)26(55)35(58-8)67-31-23(52)18(47)11(4-40)62-37(31)65-29-15(39-10(3)44)34(61-12(5-41)19(29)48)66-30-20(49)13(6-42)63-38(64-28-14(7-43)60-33(57)25(54)24(28)53)32(30)68-36-27(56)22(51)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-/m0/s1
Topological polar surface area: 475.0
XLogP: -10.1