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Bovine Metabolome Database



Showing metabocard for 7a,12a-Dihydroxy-cholestene-3-one (BMDB02197)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:41
Update Date 2009-05-05 20:59:10
Accession Number BMDB02197
Common Name 7a,12a-Dihydroxy-cholestene-3-one
Description 7a,12a-Dihydroxy-cholestene-3-one is an intermediate in bile acid synthesis; is considerably higher in patients with cerebrotendinous xanthomatosis (CTX) than in the normal liver. (PMID 7017048)
Synonyms
  1. 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one
  2. 7-alpha,12-alpha-dihydroxycholest-4-en-3-one
  3. 7-a,12-a-dihydroxy-4-cholesten-3-one
  4. 7-a,12-a-dihydroxycholest-4-en-3-one
  5. 7alpha,12alpha-Dihydroxy-cholestene-3-one
  6. 7-a,12-alpha-dihydroxy-4-cholesten-3-one
  7. 7-a,12-alpha-dihydroxycholest-4-en-3-one
Chemical IUPAC Name Not Available
Chemical Formula C27H44O3
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Cholesterols and derivatives
Class
  • Steroids and Steroid Derivatives
Sub Class
  • Ketosteroids
Family
  • Mammalian_Metabolite
Species
  • ketone; secondary alcohol; alkene
Biofunction
  • Hormones, Membrane component
Application
Source
  • Endogenous
Average Molecular Weight 416.637
Monoisotopic Molecular Weight 416.329041
Isomeric SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Canonical SMILES CC(C)CCCC(C)C1CCC2C3C(O)CC4CC(=O)C=CC4(C)C3CC(O)C12C
KEGG Compound ID C05457 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6539 Link Image
PubChem Compound 440682 Link Image
PubChem Substance 7818 Link Image
ChEBI ID 28477 Link Image
CAS Registry Number Not Available
InChI Identifier InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.86e-03 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 4.69 [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 Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Mitochondria
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names
  • Bile Acid Biosynthesis
HMDB Pathways
Name Bile Acid Biosynthesis
Image Show Link Image
KEGG Pathways
Name Bile Acid Biosynthesis
Image Show Link Image
SimCell Pathways
Name Bile Acid Biosynthesis
Image Show Link Image
Graph
SBML
General References Not Available