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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:31 UTC
Update Date2020-11-09 23:31:32 UTC
HMDB IDHMDB0240734
Secondary Accession NumbersNone
Metabolite Identification
Common NameTaurodeoxycholic acid 3-glucuronide
Description3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylateGenerator
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylateGenerator
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylic acidGenerator
Chemical FormulaC32H53NO12S
Average Molecular Weight675.83
Monoisotopic Molecular Weight675.328847325
IUPAC Name3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C32H53NO12S/c1-16(4-9-24(35)33-12-13-46(41,42)43)20-7-8-21-19-6-5-17-14-18(10-11-31(17,2)22(19)15-23(34)32(20,21)3)44-30-27(38)25(36)26(37)28(45-30)29(39)40/h16-23,25-28,30,34,36-38H,4-15H2,1-3H3,(H,33,35)(H,39,40)(H,41,42,43)/t16-,17-,18-,19+,20-,21+,22+,23+,25?,26?,27?,28?,30?,31+,32-/m1/s1
InChI KeyAELQGKOLJLCUOY-AFPGWOAKSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not 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
logP0.13ALOGPS
logP-0.29ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-1ChemAxon
pKa (Strongest Basic)-0.28ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area220.15 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity162.88 m³·mol⁻¹ChemAxon
Polarizability72.75 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available