Record Information
Version1.0
Creation date2011-09-21 00:12:21 UTC
Update date2015-07-21 06:57:09 UTC
Primary IDFDB022333
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetrahydrocortisol
DescriptionTaurochenodesoxycholic acid, also known as chenodeoxycholoyltaurine or taurine chenodeoxycholate, 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. Taurochenodesoxycholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number53-02-1
Structure
Thumb
Synonyms
SynonymSource
Taurochenodeoxycholic acidKegg
ChenodeoxycholoyltaurineKegg
TaurochenodeoxycholateGenerator
TaurochenodesoxycholateGenerator
Taurine chenodeoxycholateHMDB
Taurine chenodeoxycholic acidHMDB
12-DeoxycholyltaurineHMDB
12-DesoxycholyltaurineHMDB
3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amideHMDB
ChenodeoxycholyltaurineHMDB
ChenyltaurineHMDB
N-(3a,7a-Dihydroxy-5b-cholan-24-oyl)-taurineHMDB
Acid, taurochenodeoxycholicHMDB
Chenodeoxycholate, taurineHMDB
2-Hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethanoneHMDB
3a,11b,17,21-Tetrahydroxy-5b-pregnan-20-oneHMDB
3b,11b,17,21-Tetrahydroxy-5b-pregnan-20-oneHMDB
3b,11b,17a,21-Tetrahydroxy-5b-pregnan-20-ONHMDB
5b-TetrahydrocortisolHMDB
DihydrocortisonHMDB
tetrahydro-CortisolHMDB
UrocortisolHMDB
Hendecanoic acidKEGG
HendecanoateGenerator
UndecanoateGenerator
1-Decanecarboxylic acidHMDB
CH3-[CH2]9-COOHHMDB
N-Undecanoic acidHMDB
N-Undecoic acidHMDB
N-Undecylic acidHMDB
UDAHMDB
Undecoic acidHMDB
Undecylic acidHMDB
UndekansaeureHMDB
1-DecanecarboxylateHMDB
N-UndecanoateHMDB
N-UndecoateHMDB
N-UndecylateHMDB
UndecoateHMDB
UndecylateHMDB
1N-Undecoic acidHMDB
FA(11:0)HMDB
ThreonateGenerator
(R*,s*)-2,3,4-trihydroxy-butanoateHMDB
(R*,s*)-2,3,4-trihydroxy-butanoic acidHMDB
Threo-2,3,4-trihydroxybutyrateHMDB
Threo-2,3,4-trihydroxybutyric acidHMDB
Magnesium threonateHMDB
Calcium threonateHMDB
Threonic acid, (R-(r*,s*))-isomerHMDB
2,3,4-Trihydroxy-(threo)-butanoic acidHMDB
Calcium L-threonateHMDB
Threonic acid, (r*,r*)-isomerHMDB
ClariMemHMDB
L-TAMS compoundHMDB
L-Threonic acid magnesium saltHMDB
MMFS-01HMDB
D-ThreonateHMDB
2-hydroxy-1-(3,11,17-trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethanonehmdb
3a,11b,17,21-tetrahydroxy-5b-pregnan-20-onehmdb
3b,11b,17,21-tetrahydroxy-5b-pregnan-20-onehmdb
3b,11b,17a,21-Tetrahydroxy-5b-pregnan-20-onhmdb
Tetrahydro-cortisolhmdb
Tetrahydrocortisolhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP1.38ALOGPS
logP1.11ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.6 m³·mol⁻¹ChemAxon
Polarizability40.89 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H34O5
IUPAC name2-hydroxy-1-[(2S,5R,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
InChI IdentifierInChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12?,13-,14?,15?,16+,18?,19+,20+,21+/m1/s1
InChI KeyAODPIQQILQLWGS-OBRSLYEHSA-N
Isomeric SMILESC[C@]12C[C@H](O)C3C(CCC4C[C@H](O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO
Average Molecular Weight366.4917
Monoisotopic Molecular Weight366.240624198
Classification
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
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Fatty acyl
  • Fatty amide
  • N-acyl-amine
  • Alkanesulfonic acid
  • Cyclic alcohol
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-3539000000-bf3e8ad7a2d21593e681JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0fe3-1311189000-3a0cfdea998a0531cb8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0019000000-5967aef805edb472d5a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-0059000000-6e3db383f9bda6aa194aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-1492000000-2266b6b18ef46f0eec05JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-5471dbe684b873e5784dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap1-2039000000-d95c86b33b8f11b83354JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9086000000-0e28c8ffdf44e3e921feJSpectraViewer
ChemSpider ID21506239
ChEMBL IDNot Available
KEGG Compound IDC05472
Pubchem Compound ID44725717
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00949
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
SteroidogenesisSMP00130 map00140
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference