Showing metabocard for Taurocholenate sulfate (BMDB0109755)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:45:45 UTC
Update Date2020-05-07 14:45:03 UTC
BMDB IDBMDB0109755
Secondary Accession NumbersNone
Metabolite Identification
Common NameTaurocholenate sulfate
Description(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid 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 very few articles have been published on (2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulfoethyl)pent-2-enimidateGenerator
(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulphoethyl)pent-2-enimidateGenerator
(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulphoethyl)pent-2-enimidic acidGenerator
Taurocholenate sulphateGenerator
Taurocholenic acid sulfuric acidGenerator
Taurocholenic acid sulphuric acidGenerator
Chemical FormulaC26H43NO10S2
Average Molecular Weight593.75
Monoisotopic Molecular Weight593.232838937
IUPAC Name2-[(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido]ethane-1-sulfonic acid
Traditional Name2-[(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido]ethanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC(\C=C\C(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O
InChI Identifier
InChI=1S/C26H43NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h4,7,15-22,24,28-29H,5-6,8-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b7-4+/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25-,26+/m0/s1
InChI KeyXAKPZMCDWJGODD-PHNNGLPMSA-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
  • Sulfated steroid skeleton
  • 7-hydroxysteroid
  • Hydroxysteroid
  • 12-hydroxysteroid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • N-acyl-amine
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic sulfuric acid or derivatives
  • Cyclic alcohol
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.9ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)0.18ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area187.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity143.28 m³·mol⁻¹ChemAxon
Polarizability61.67 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available