1.0 2016-09-30 23:25:46 UTC 2020-05-11 20:24:43 UTC BMDB0006765 BMDB06765 2-Methoxy-estradiol-17b 3-glucuronide (17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid 2-MeOE2 3g 2-Methoxy-17beta-estradiol 3-beta-D-glucuronide 2-Methoxy-17beta-estradiol 3-beta-glucuronide 2-Methoxy-17beta-estradiol 3-glucosiduronic acid 2-Methoxy-17beta-estradiol 3-glucuronide 2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronic acid) 2-Methoxy-17beta-estradiol 3-O-glucuronide 2-Methoxy-estradiol-17beta 3-glucuronide 2-Methoxyestradiol 3-glucuronide (17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronate (17b)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acid (17beta)-17-Hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate (17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate (17Β)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid 2-Methoxy-17b-estradiol 3-b-D-glucuronide 2-Methoxy-17β-estradiol 3-β-D-glucuronide 2-Methoxy-17b-estradiol 3-b-glucuronide 2-Methoxy-17β-estradiol 3-β-glucuronide 2-Methoxy-17b-estradiol 3-glucosiduronate 2-Methoxy-17b-estradiol 3-glucosiduronic acid 2-Methoxy-17beta-estradiol 3-glucosiduronate 2-Methoxy-17β-estradiol 3-glucosiduronate 2-Methoxy-17β-estradiol 3-glucosiduronic acid 2-Methoxy-17b-estradiol 3-glucuronide 2-Methoxy-17β-estradiol 3-glucuronide 2-Methoxy-17b-estradiol 3-O-(b-D-glucuronate) 2-Methoxy-17b-estradiol 3-O-(b-D-glucuronic acid) 2-Methoxy-17beta-estradiol 3-O-(beta-D-glucuronate) 2-Methoxy-17β-estradiol 3-O-(β-D-glucuronate) 2-Methoxy-17β-estradiol 3-O-(β-D-glucuronic acid) 2-Methoxy-17b-estradiol 3-O-glucuronide 2-Methoxy-17β-estradiol 3-O-glucuronide 2-Methoxy-estradiol-17β 3-glucuronide 2-Methoxy-estradiol-17b 3-glucuronide C25H34O9 478.5321 478.220282686 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1 InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 LLCPFVIBUZJITJ-GVEMAFOVSA-N belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 17-hydroxysteroids Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Estrane steroids Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Pyrans Secondary alcohols Tetralins 1-o-glucuronide 17-hydroxysteroid Acetal Alcohol Alkyl aryl ether Alkyl glycoside Anisole Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Estrane-skeleton Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Phenolic glycoside Polyol Pyran Secondary alcohol Steroid-glucuronide-skeleton Tetralin Aromatic heteropolycyclic compounds C18 steroids (estrogens) and derivatives Glucuronides Glucuronides steroid glucosiduronic acid Solid logp 1.51 ALOGPS logs -3.12 ALOGPS logp 1.64 ChemAxon pka_strongest_acidic 3.19 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 478.5321 ChemAxon mono_mass 478.220282686 ChemAxon smiles COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3C2=C1 ChemAxon formula C25H34O9 ChemAxon inchi InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 ChemAxon inchikey LLCPFVIBUZJITJ-GVEMAFOVSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 118.38 ChemAxon polarizability 50.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 18215 Specdb::CMs 39079 Specdb::CMs 130798 Specdb::CMs 138532 Specdb::MsMs 98574 Specdb::MsMs 98575 Specdb::MsMs 98576 Specdb::MsMs 163527 Specdb::MsMs 163528 Specdb::MsMs 163529 Specdb::MsMs 2335684 Specdb::MsMs 2335685 Specdb::MsMs 2335686 Specdb::MsMs 2627423 Specdb::MsMs 2627424 Specdb::MsMs 2627425 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C11131 391375 443076 FDB024068 36491