1.0 2016-10-03 18:04:59 UTC 2020-05-11 20:25:23 UTC BMDB0010356 BMDB10356 Estriol 3-sulfate 16-glucuronide Estriol 3-sulfuric acid 16-glucuronide Estriol 3-sulphate 16-glucuronide Estriol 3-sulphuric acid 16-glucuronide Estriol 3-sulfate 16-glucuronide, (16beta,17beta)-isomer Estriol-3-sulfate 16-glucosiduronate, (16alpha)-isomer (16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-glucopyranosiduronic acid (16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-glucopyranosiduronic acid Estriol 3-sulfate 16-glucuronoside Estriol 3-sulfate 16alpha-glucuronide Estriol 3-sulfate 16alpha-glucuronoside Estriol 3-sulphate 16-glucuronoside Estriol 3-sulphate 16alpha-glucuronide Estriol 3-sulphate 16alpha-glucuronoside (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylate (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylate (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylic acid Estriol 3-sulfate 16-glucuronide C24H32O12S 544.569 544.161447178 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid [H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1 ATNWFRGUDKUYOG-SUPAOECSSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal glycosides 17-hydroxysteroids Acetals Arylsulfates Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Estrane steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Pyrans Secondary alcohols Sulfated steroids Sulfuric acid monoesters Tetralins 1-o-glucuronide 17-hydroxysteroid Acetal Alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Estrane-skeleton 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 Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Polyol Pyran Secondary alcohol Steroidal glycoside Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tetralin Aromatic heteropolycyclic compounds Solid logp 0.01 ALOGPS logs -2.47 ALOGPS logp -0.92 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 544.569 ChemAxon mono_mass 544.161447178 ChemAxon smiles [H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 ChemAxon formula C24H32O12S ChemAxon inchi InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1 ChemAxon inchikey ATNWFRGUDKUYOG-SUPAOECSSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 123.54 ChemAxon polarizability 54.16 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 150680 Specdb::NmrOneD 150681 Specdb::NmrOneD 150682 Specdb::NmrOneD 150683 Specdb::NmrOneD 150684 Specdb::NmrOneD 150685 Specdb::NmrOneD 150686 Specdb::NmrOneD 150687 Specdb::NmrOneD 150688 Specdb::NmrOneD 150689 Specdb::NmrOneD 150690 Specdb::NmrOneD 150691 Specdb::NmrOneD 150692 Specdb::NmrOneD 150693 Specdb::NmrOneD 150694 Specdb::NmrOneD 150695 Specdb::NmrOneD 150696 Specdb::NmrOneD 150697 Specdb::NmrOneD 150698 Specdb::NmrOneD 150699 Specdb::MsMs 107898 Specdb::MsMs 107899 Specdb::MsMs 107900 Specdb::MsMs 174993 Specdb::MsMs 174994 Specdb::MsMs 174995 Specdb::MsMs 2753527 Specdb::MsMs 2753528 Specdb::MsMs 2753529 Specdb::MsMs 2952210 Specdb::MsMs 2952211 Specdb::MsMs 2952212 Specdb::CMs 23699 Specdb::CMs 39477 Specdb::CMs 281572 Specdb::CMs 290440 Specdb::CMs 290441 Specdb::CMs 290442 Specdb::CMs 290443 Specdb::CMs 290444 Specdb::CMs 290445 Specdb::CMs 290446 Specdb::CMs 290447 Specdb::CMs 290448 Specdb::CMs 290449 Specdb::CMs 290450 Specdb::CMs 290451 Specdb::CMs 290452 Specdb::CMs 290453 Specdb::CMs 290454 Specdb::CMs 290455 Specdb::CMs 290456 Specdb::CMs 290457 Specdb::CMs 290458 Specdb::CMs 290459 Specdb::CMs 290460 Specdb::CMs 290461 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 133283 151223 FDB027508 Estriol sulfate glucuronide