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Showing metabocard for Taurodeoxycholic acid (BMDB0000896)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:38:14 UTC
Update Date2020-05-11 20:09:24 UTC
BMDB IDBMDB0000896
Secondary Accession Numbers
  • BMDB00896
Metabolite Identification
Common NameTaurodeoxycholic acid
DescriptionTaurodeoxycholic acid, also known as taurodeoxycholate or acid, taurodeoxycholic, belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Based on a literature review a significant number of articles have been published on Taurodeoxycholic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TaurodeoxycholateChEBI
Acid, taurodeoxycholicHMDB
Deoxycholate, taurineHMDB
Sodium taurodeoxycholateHMDB
Taurine deoxycholateHMDB
DeoxycholyltaurineHMDB
Taurodeoxycholate, sodiumHMDB
DeoxytaurocholateHMDB
Deoxytaurocholic acidHMDB
N-(3a,12a-Dihydroxy-5b-cholan-24-oyl)-taurineHMDB
Sodium taurodeoxylateHMDB
Taurodeoxycholic acid sodium saltHMDB
Taurodeoxycholic acid sodium salt hydrateHMDB
TaurodesoxycholateHMDB
Taurodesoxycholic acidHMDB
TudcabilHMDB
Chemical FormulaC26H45NO6S
Average Molecular Weight499.704
Monoisotopic Molecular Weight499.296758867
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number516-50-7
SMILESNot Available
InChI Identifier
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChI KeyAWDRATDZQPNJFN-VAYUFCLWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTaurinated bile acids and derivatives
Alternative Parents
Substituents
  • Taurinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Hydroxysteroid
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Cyclic alcohol
  • Alkanesulfonic acid
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point204 - 208 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility41 mg/mLNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Intestine
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
IntestineExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Abnormal (male calves/vaccination biomarker)		 details
HMDB IDHMDB0000896
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022304
KNApSAcK IDNot Available
Chemspider ID2015539
KEGG Compound IDC05463
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTaurodeoxycholic_acid
METLIN ID5853
PubChem Compound2733768
PDB IDNot Available
ChEBI ID9410
References
Synthesis ReferenceParenti, Massimo. Preparation of tauroursodesoxycholic acid dihydrate. Eur. Pat. Appl. (1990), 3 pp. CODEN: EPXXDW EP 400695 A2 19901205 CAN 114:82269 AN 1991:82269
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available