1.0 2016-10-03 18:05:06 UTC 2020-05-11 20:25:27 UTC BMDB0010361 BMDB10361 (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(b-glucuronide) (23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(β-glucuronide) (23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(beta-glucuronoside) (23S)-23,25-Dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide) (23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(beta-glucuronide) (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-D-glucuronide (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-delta-glucuronide (23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(b-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(b-glucuronide) (23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide) C33H50O10 606.7441 606.34039782 (2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1 USYNZBLVOOXNSN-ARRWHRBTSA-N belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives Acetals Acyloins Alkyl glycosides Alpha-hydroxy ketones Beta hydroxy acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tertiary alcohols Triterpenoids 1-o-glucuronide Acetal Acyloin Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Alpha-hydroxy ketone Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Ketone Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Tertiary alcohol Triterpenoid Aliphatic heteropolycyclic compounds Glucuronides Solid logp 2.73 ALOGPS logs -3.87 ALOGPS logp 2.82 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 606.7441 ChemAxon mono_mass 606.34039782 ChemAxon smiles C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C ChemAxon formula C33H50O10 ChemAxon inchi InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1 ChemAxon inchikey USYNZBLVOOXNSN-ARRWHRBTSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 159.37 ChemAxon polarizability 66.3 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 66699 Specdb::MsMs 66700 Specdb::MsMs 66701 Specdb::MsMs 124323 Specdb::MsMs 124324 Specdb::MsMs 124325 Specdb::MsMs 2755780 Specdb::MsMs 2755781 Specdb::MsMs 2755782 Specdb::MsMs 2952663 Specdb::MsMs 2952664 Specdb::MsMs 2952665 Specdb::CMs 12026 Specdb::CMs 39482 Specdb::CMs 480304 Specdb::CMs 480305 Specdb::CMs 480306 Specdb::CMs 480307 Specdb::CMs 480308 Specdb::CMs 480309 Specdb::CMs 480310 Specdb::CMs 480311 Specdb::CMs 480312 Specdb::CMs 480313 Specdb::CMs 480314 Specdb::CMs 480315 Specdb::CMs 480316 Specdb::CMs 480317 Specdb::CMs 480318 Specdb::CMs 480319 Specdb::CMs 480320 Specdb::CMs 480321 Specdb::CMs 480322 Specdb::CMs 480323 Specdb::CMs 480324 Specdb::CMs 480325 Specdb::CMs 480326 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 9547634 7826573 FDB112156