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Bovine Metabolome Database



Showing metabocard for 3a,7a-Dihydroxycholanoic acid (BMDB00384)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:57:55
Accession Number BMDB00384
Common Name 3a,7a-Dihydroxycholanoic acid
Description 3a,7a-Dihydroxycholanoic acid is a chenodeoxycholic or bile acid present in human blood serum. (PMID 13324110) and in the biliary excretion of patients with choledochostomy drainage (PMID 16695472). Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12.
Synonyms
  1. (3a,7a)-3,7-dihydroxy-Cholan-24-oate
  2. (3a,7a)-3,7-dihydroxy-Cholan-24-oic acid
  3. 3a,7a-Dihydroxy-cholanoate
  4. 3a,7a-Dihydroxy-cholanoic acid
  5. 3a,7a-Dihydroxycholanoate
  6. 3a,7a-Dihydroxycholanoic acid
Chemical IUPAC Name Not Available
Chemical Formula C24H40O4
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Cholesterols and derivatives
Class
  • Bile Acids
Sub Class
  • Dihydroxy bile acids
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol; carboxylic acid
Biofunction
  • Fat solubilization and Waste products
Application
Source
  • Endogenous
Average Molecular Weight 392.572
Monoisotopic Molecular Weight 392.292664
Isomeric SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 5373 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 30634-99-2
InChI Identifier InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Synthesis Reference Berner, E.; Lardon, A.; Reichstein, T. Bile acids and related compounds. XLV. 3(a),12(a)-Dihydroxy-7-cholenic acid. Helvetica Chimica Acta (1947), 30 1542-53.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.0197 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 3.01 [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 Not Available
Biofluid Location Not Available
Tissue Location
Tissue References
Gall Bladder
Intestine
Kidney
Liver
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