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Showing metabocard for Chenodeoxycholic acid glycine conjugate (BMDB0000637)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:03 UTC
Update Date2020-05-11 20:47:40 UTC
BMDB IDBMDB0000637
Secondary Accession Numbers
  • BMDB00637
Metabolite Identification
Common NameChenodeoxycholic acid glycine conjugate
DescriptionChenodeoxycholic acid glycine conjugate, also known as (23R)-hydroxychenodeoxycholylglycine or 12-deoxycholylglycine, belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Chenodeoxycholic acid glycine conjugate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chenodeoxycholate glycine conjugateGenerator
Chenodeoxycholic acid glycine conjugic acidGenerator
(23R)-HydroxychenodeoxycholylglycineHMDB
12-DeoxycholylglycineHMDB
12-DesoxycholylglycineHMDB
3a,7a-Dihydroxy-N-(carboxymethyl)-5b-cholan-24-amideHMDB
ChenodeoxycholylglycineHMDB
Glycine chenodeoxycholateHMDB
GlycochenodeoxycholateHMDB
Glycochenodeoxycholic acidHMDB
GlycylchenodeoxycholateHMDB
Glycylchenodeoxycholic acidHMDB
N-(3a,7a-Dihydroxy-5b-cholan-24-oyl)-glycineHMDB
N-(Carboxymethyl)-3a,7a-dihydroxy-5b-cholan-24-amideHMDB
Acid, glycochenodeoxycholicHMDB
Chenodeoxycholate, glycineHMDB
3alpha,7alpha-Dihydroxy-N-(carboxymethyl)-5beta-cholan-24-amideHMDB
3α,7α-Dihydroxy-N-(carboxymethyl)-5β-cholan-24-amideHMDB
Chenodeoxycholic acid glycine conjugateHMDB
Chenodeoxyglycocholic acidHMDB
N-[(3alpha,5beta,7alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]glycineHMDB
N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]glycineHMDB
Chemical FormulaC26H43NO5
Average Molecular Weight449.6233
Monoisotopic Molecular Weight449.314123491
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number640-79-9
SMILESNot Available
InChI Identifier
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21-,24?,25+,26-/m1/s1
InChI KeyGHCZAUBVMUEKKP-AHBZRTSYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentGlycinated bile acids and derivatives
Alternative Parents
Substituents
  • Glycinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Cyclic alcohol
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00315 mg/mLNot Available
LogP2.12RODA,A ET AL. (1990)
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen Locations
  • Liver
  • Placenta
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000637
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022157
KNApSAcK IDNot Available
Chemspider ID17215984
KEGG Compound IDC05466
BioCyc IDNot Available
BiGG ID45866
Wikipedia LinkNot Available
METLIN ID5610
PubChem Compound22833540
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceParmentier G; Eyssen H Synthesis and characteristics of the specific monosulfates of chenodeoxycholate, deoxycholate and their taurine or glycine conjugates. Steroids (1977), 30(5), 583-90.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available