1.0 2016-10-03 18:04:45 UTC 2020-05-11 20:25:14 UTC BMDB0010344 BMDB10344 Vitamin D2 3-glucuronide (3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-yl-beta-D-glucopyranosiduronic acid (3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-yl-beta-delta-glucopyranosiduronic acid Vitamin D2 3beta-glucosiduronate Vitamin D2 glucosiduronate Vitamin D2 3 beta-glucosiduronate (2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7ar)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate Vitamin D2 3-glucuronide C34H52O7 572.7725 572.371304018 (2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid vitamin D2 3-glucuronide CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1 NLCXHIGBBJLZMX-HLQYQDSBSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid 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 Triterpenoid Aliphatic heteropolycyclic compounds Solid logp 5.40 ALOGPS logs -4.82 ALOGPS logp 5.6 ChemAxon pka_strongest_acidic 3.56 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 572.7725 ChemAxon mono_mass 572.371304018 ChemAxon smiles CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C34H52O7 ChemAxon inchi InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1 ChemAxon inchikey NLCXHIGBBJLZMX-HLQYQDSBSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 161.17 ChemAxon polarizability 64.99 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 4 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::CMs 25895 Specdb::CMs 39466 Specdb::CMs 282392 Specdb::CMs 370925 Specdb::CMs 370926 Specdb::CMs 370927 Specdb::CMs 370928 Specdb::CMs 370929 Specdb::CMs 370930 Specdb::CMs 370931 Specdb::CMs 370932 Specdb::CMs 370933 Specdb::CMs 370934 Specdb::CMs 370935 Specdb::CMs 370936 Specdb::CMs 370937 Specdb::CMs 370938 Specdb::CMs 370939 Specdb::CMs 370940 Specdb::CMs 370941 Specdb::CMs 370942 Specdb::CMs 370943 Specdb::CMs 370944 Specdb::CMs 370945 Specdb::CMs 370946 Specdb::MsMs 101787 Specdb::MsMs 101788 Specdb::MsMs 101789 Specdb::MsMs 167472 Specdb::MsMs 167473 Specdb::MsMs 167474 Specdb::MsMs 2409286 Specdb::MsMs 2409287 Specdb::MsMs 2409288 Specdb::MsMs 2553175 Specdb::MsMs 2553176 Specdb::MsMs 2553177 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 FDB027496 4947771 6443809 Beta-D-Glucuronides