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Showing metabocard for 7,12-Diketolithocholate (HMDB0240337)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-04-04 16:08:15 UTC
Update Date2025-06-23 20:26:14 UTC
HMDB IDHMDB0240337
Secondary Accession NumbersNone
Metabolite Identification
Common Name7,12-Diketolithocholate
Description7,12-dioxolithocholate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 7,12-dioxolithocholate.
Structure
Data?1563892752
MOLSDFPDBSMILESInChI

MOL for HMDB0240337 (7,12-Diketolithocholate)

Not Available

3D MOL for HMDB0240337 (7,12-Diketolithocholate)

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3D SDF for HMDB0240337 (7,12-Diketolithocholate)

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3D-SDF for HMDB0240337 (7,12-Diketolithocholate)

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PDB for HMDB0240337 (7,12-Diketolithocholate)

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3D PDB for HMDB0240337 (7,12-Diketolithocholate)

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SMILES for HMDB0240337 (7,12-Diketolithocholate)

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INCHI for HMDB0240337 (7,12-Diketolithocholate)

Not Available
View in JSmolView Stereo Labels
Synonyms
ValueSource
(3alpha,5beta)-3-Hydroxy-7,12-dioxocholan-24-OateChEBI
7,12-DiketolithocholateChEBI
7,12-Dioxo-lithocholateChEBI
(3a,5b)-3-Hydroxy-7,12-dioxocholan-24-OateGenerator
(3a,5b)-3-Hydroxy-7,12-dioxocholan-24-Oic acidGenerator
(3alpha,5beta)-3-Hydroxy-7,12-dioxocholan-24-Oic acidGenerator
(3Α,5β)-3-hydroxy-7,12-dioxocholan-24-OateGenerator
(3Α,5β)-3-hydroxy-7,12-dioxocholan-24-Oic acidGenerator
7,12-Diketolithocholic acidGenerator
7,12-Dioxo-lithocholic acidGenerator
7,12-Dioxolithocholic acidGenerator
Chemical FormulaC24H35O5
Average Molecular Weight403.54
Monoisotopic Molecular Weight403.248997807
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
InChI KeyMAFJMPFLJJCSTB-FQBQTYDJSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentMonohydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Monohydroxy bile acid, alcohol, or derivatives
  • 7-oxosteroid
  • 3-alpha-hydroxysteroid
  • Oxosteroid
  • 12-oxosteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Retention Times

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Predicted Kovats Retention Indices

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Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID76963010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129626819
PDB IDNot Available
ChEBI ID137789
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available