Metabolite (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
- Name
- (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 606.7441
Monoisotopic: 606.34039782 - Chemical Formula
- C33H50O10
- InChI Key
- USYNZBLVOOXNSN-ARRWHRBTSA-N
- 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
- IUPAC Name
- (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
- 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
- Reactions
- Cholecalciferol (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 267.8736275 predictedDarkChem Lite v0.1.0 [M-H]- 238.2787 predictedDeepCCS 1.0 (2019) [M+H]+ 268.7918275 predictedDarkChem Lite v0.1.0 [M+H]+ 240.13264 predictedDeepCCS 1.0 (2019) [M+Na]+ 269.4792275 predictedDarkChem Lite v0.1.0 [M+Na]+ 246.33138 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010361
- ChemSpider
- 7826573
- ChEBI
- 180774
- Predicted Properties
Property Value Source Water Solubility 0.0817 mg/mL ALOGPS logP 2.73 ALOGPS logP 2.82 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 173.98 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 159.37 m3·mol-1 Chemaxon Polarizability 66.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon