1.0 2011-09-21 00:35:43 UTC 2015-07-21 06:57:54 UTC FDB023847 1-alpha,24R,25-Trihydroxyvitamin D2 1-alpha,24R,25-Trihydroxyvitamin D2 is a metabolite of vitamin D2 produced in vitro by perfusing isolated rat kidneys with 1,25-dihydroxyvitamin D2. It has been well established that 1,25-dihydroxyvitamin D3 is converted into various further metabolites in the kidney as a result of chemical reactions such as C-23, C-24, and C-26 hydroxylations, C-24 ketonization, and C-23:C-26 lactonization. (PMID: 3490274) [HMDB] (24R)-1alpha,24,25-trihydroxyergocalciferol (24R)-1alpha,24,25-trihydroxyvitamin D2 (5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol 1-a,24R,25-Trihydroxyvitamin D2 1-alpha,24R,25-Trihydroxyvitamin D2 C28H44O4 444.6466 444.323959896 (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol [H]C(=C[C@@](C)(O)C(C)(C)O)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@]([H])(O)C[C@]([H])(O)C1=C InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/t18-,22-,23-,24+,25+,27-,28-/m1/s1 KRGCLKZOZQUAFK-ODIZWMGWSA-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. Vitamin D and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols Triterpenoids Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid Solid logp 4.40 ALOGPS logs -4.53 ALOGPS solubility 1.32e-02 g/l ALOGPS logp 3.35 ChemAxon pka_strongest_acidic 13.37 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol ChemAxon average_mass 444.6466 ChemAxon mono_mass 444.323959896 ChemAxon smiles [H]C(=C[C@@](C)(O)C(C)(C)O)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@]([H])(O)C[C@]([H])(O)C1=C ChemAxon formula C28H44O4 ChemAxon inchi InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/t18-,22-,23-,24+,25+,27-,28-/m1/s1 ChemAxon inchikey KRGCLKZOZQUAFK-ODIZWMGWSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 133.49 ChemAxon polarizability 53.03 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB06227 #<Reference:0x000055ce31f0cee0>