Showing metabocard for Taurochenodeoxycholate-7-sulfate (BMDB0002498)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:00:33 UTC
Update Date2020-04-22 15:11:04 UTC
BMDB IDBMDB0002498
Secondary Accession Numbers
  • BMDB02498
Metabolite Identification
Common NameTaurochenodeoxycholate-7-sulfate
DescriptionTaurochenodeoxycholate-7-sulfate is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Taurochenodeoxycholate-7-sulphateGenerator
Taurochenodeoxycholic acid-7-sulfuric acidGenerator
Taurochenodeoxycholic acid-7-sulphuric acidGenerator
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidateGenerator
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidateGenerator
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acidGenerator
Chemical FormulaC26H45NO9S2
Average Molecular Weight579.76
Monoisotopic Molecular Weight579.253574381
IUPAC Name(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid
Traditional Name(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC(O)=NCCS(O)(=O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C([H])(C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O
InChI Identifier
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22?,24+,25+,26-/m1/s1
InChI KeyWTKQKSAFONWCMW-VLYLQVOASA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.45ALOGPS
logP0.68ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)6.12ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.79 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity141.19 m³·mol⁻¹ChemAxon
Polarizability62.08 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-0900460000-749b81cf7722c6bbb794View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900300000-db654ba079c53318a4bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-7901100000-3d1389f559f5b004a648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-2000490000-98737a8fe5cdd030cf40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4200920000-d14fdb03adab372cb5daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9303200000-34496a821d8e81bb3288View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
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