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3-Oxocholic acid (PC000848)

Record Information
Version1.0
Creation date2015-10-09 22:33:05 UTC
Update date2017-01-19 02:36:39 UTC
FoodComEx IDPC000848
FoodDB RecordFDB022080
Chemical Information
Name3-Oxocholic acid
DescriptionA bile acid. 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. [HMDB]
CAS Number2304-89-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oatehmdb
(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oic acidhmdb
3-Oxocholatehmdb
3-Oxocholic acidhmdb
7,12-Dihydroxy-3-oxocholanatehmdb
7,12-Dihydroxy-3-oxocholanic acidhmdb
7a,12a-dihydroxy-3-oxo-5b-cholan-24-oatehmdb
7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acidhmdb
7alpha,12alpha-Dihydroxy-3-oxo-cholanoatehmdb
7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acidhmdb
Chemical FormulaC24H38O5
IUPAC name(4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
InChI IdentifierInChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20-,22+,23+,24-/m1/s1
InChI KeyOEKUSRBIIZNLHZ-ZHDFXGGTSA-N
Isomeric SMILES[H][C@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O
Average Molecular Weight406.5555
Monoisotopic Molecular Weight406.271924326
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentDihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Dihydroxy bile acid, alcohol, or derivatives
  • 3-oxosteroid
  • 12-hydroxysteroid
  • 3-oxo-5-beta-steroid
  • 7-hydroxysteroid
  • Hydroxysteroid
  • Oxosteroid
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci 1484AB
Toronto Research Chemicals O856895