1.0 2016-09-30 23:00:50 UTC 2020-05-11 20:23:19 UTC BMDB0002577 BMDB02577 Cholic acid glucuronide Cholate glucuronide 7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oate 7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oic acid 7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oate 7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oic acid Cholic acid 3-O-glucuronide 7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-Oate C30H48O11 584.6955 584.319662378 (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid cholate glucuronide 76060-22-5 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 RBLDVEUUCHVWMW-SXYQVCRBSA-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 12-hydroxysteroids 7-hydroxysteroids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Dihydroxy bile acids, alcohols and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide 12-hydroxysteroid 7-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Dihydroxy bile acid, alcohol, or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid-glucuronide-skeleton Aliphatic heteropolycyclic compounds Glucuronides Solid logp 0.93 ALOGPS logs -3.11 ALOGPS logp 1.03 ChemAxon pka_strongest_acidic 3.43 ChemAxon pka_strongest_basic -0.19 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 584.6955 ChemAxon mono_mass 584.319662378 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O ChemAxon formula C30H48O11 ChemAxon inchi InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 ChemAxon inchikey RBLDVEUUCHVWMW-SXYQVCRBSA-N ChemAxon polar_surface_area 194.21 ChemAxon refractivity 143.07 ChemAxon polarizability 62.58 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 7 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::MsMs 53775 Specdb::MsMs 53776 Specdb::MsMs 53777 Specdb::MsMs 165954 Specdb::MsMs 165955 Specdb::MsMs 165956 Specdb::MsMs 2293392 Specdb::MsMs 2293393 Specdb::MsMs 2293394 Specdb::MsMs 2645706 Specdb::MsMs 2645707 Specdb::MsMs 2645708 Specdb::CMs 19642 Specdb::CMs 38441 Specdb::CMs 282737 Specdb::CMs 407628 Specdb::CMs 407629 Specdb::CMs 407630 Specdb::CMs 407631 Specdb::CMs 407632 Specdb::CMs 407633 Specdb::CMs 407634 Specdb::CMs 407635 Specdb::CMs 407636 Specdb::CMs 407637 Specdb::CMs 407638 Specdb::CMs 407639 Specdb::CMs 407640 Specdb::CMs 407641 Specdb::CMs 407642 Specdb::CMs 407643 Specdb::CMs 407644 Specdb::CMs 407645 Specdb::CMs 407646 Specdb::CMs 407647 Specdb::CMs 407648 Specdb::CMs 407649 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 FDB023026 13628368 21252309 6714