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Bovine Metabolome Database



Showing metabocard for (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (BMDB10361)

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Version 1.0
Creation Date 2008-09-16 09:36:50
Update Date 2009-05-05 21:06:26
Accession Number BMDB10361
Common Name (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
Description (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) is a natural human metabolite of (23S)-23,25-dihdroxy-24-oxovitamine D3 generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.
Synonyms
  1. (23S)-23,25-dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)
  2. (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)
  3. (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronide
  4. (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronoside)
  5. (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-delta-glucuronide
Chemical IUPAC Name (2S,3S,4S,5R)-6-[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Chemical Formula C33H50O10
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Carbohydrates and Carbohydrate conjugates
Class
  • Glucuronides
Sub Class
  • Steroid glucuronides
Family
  • Mammalian_Metabolite
Species
  • ketone; acetal; secondary alcohol; tertiary alcohol; 1,2-diol; carboxylic acid; alkene; heterocyclic compound
Biofunction
  • Waste products
Application
Source
  • Endogenous
Average Molecular Weight 606.744
Monoisotopic Molecular Weight 606.340393
Isomeric SMILES C[C@H](C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C
Canonical SMILES CC(CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C
KEGG Compound ID C03033 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 9547634 Link Image
PubChem Substance 49703777 Link Image
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1/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
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.0817 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 2.73 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available