1.0 2016-09-30 23:00:58 UTC 2020-05-11 20:23:20 UTC BMDB0002596 BMDB02596 Deoxycholic acid 3-glucuronide Deoxycholate 3-glucuronide (2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate C30H48O10 568.6961 568.324747756 (2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 72504-58-6 [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24+,25-,26+,28?,29+,30-/m1/s1 NNEIBJNHWVDJBA-WJQHFXMBSA-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 Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Monohydroxy bile acids, alcohols and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide 12-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 Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monohydroxy bile acid, alcohol, or derivatives 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 Solid logp 2.04 ALOGPS logs -3.62 ALOGPS logp 2.34 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac (2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 568.6961 ChemAxon mono_mass 568.324747756 ChemAxon smiles [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O ChemAxon formula C30H48O10 ChemAxon inchi InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24+,25-,26+,28?,29+,30-/m1/s1 ChemAxon inchikey NNEIBJNHWVDJBA-WJQHFXMBSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 141.48 ChemAxon polarizability 61.79 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 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::CMs 23159 Specdb::CMs 38445 Specdb::CMs 282199 Specdb::CMs 365459 Specdb::CMs 365460 Specdb::CMs 365461 Specdb::CMs 365462 Specdb::CMs 365463 Specdb::CMs 365464 Specdb::CMs 365465 Specdb::CMs 365466 Specdb::CMs 365467 Specdb::CMs 365468 Specdb::CMs 365469 Specdb::CMs 365470 Specdb::CMs 365471 Specdb::CMs 365472 Specdb::CMs 365473 Specdb::CMs 365474 Specdb::CMs 365475 Specdb::CMs 365476 Specdb::CMs 365477 Specdb::CMs 365478 Specdb::CMs 365479 Specdb::CMs 365480 Specdb::MsMs 93957 Specdb::MsMs 93958 Specdb::MsMs 93959 Specdb::MsMs 157851 Specdb::MsMs 157852 Specdb::MsMs 157853 Specdb::MsMs 2436577 Specdb::MsMs 2436578 Specdb::MsMs 2436579 Specdb::MsMs 2526528 Specdb::MsMs 2526529 Specdb::MsMs 2526530 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 C03033 59651451 53477755 FDB023032 6721