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Bovine Metabolome Database



Showing metabocard for 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid (BMDB00447)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:57:59
Accession Number BMDB00447
Common Name 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
Description 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid is an unusual bile acids that have been detected in urine early in life, especially during the period up to 1 mo of age. This indicate that bile acid synthesis and metabolism in the liver of developing infants is significantly different from that occurring in the liver of adults. (PMID 10203155)
Synonyms
  1. 7a,12a-Dihydroxy-3-oxo-4-cholenoate
  2. 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
  3. 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oate
  4. 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oic acid
Chemical IUPAC Name Not Available
Chemical Formula C24H36O5
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Cholesterols and derivatives
Class
  • Bile Acids
Sub Class
  • Dihydroxy bile acids
Family
  • Mammalian_Metabolite
Species
  • ketone; secondary alcohol; carboxylic acid; alkene
Biofunction
  • Fat solubilization and Waste products
Application
Source
  • Endogenous
Average Molecular Weight 404.540
Monoisotopic Molecular Weight 404.256287
Isomeric SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Canonical SMILES CC(CCC(O)=O)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C
KEGG Compound ID Not Available
BioCyc ID 3-OXO-DELTA4-CHOLYL-COA Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 5436 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 13587-11-6
InChI Identifier InChI=1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Synthesis Reference Kallner, Anders. Bile acids and steroids. 182. A method of synthesis of allochlanoic acids. Acta Chemica Scandinavica (1947-1973) (1967), 21(2), 322-8.
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.0291 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 2.17 [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
  • Cytoplasm
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