Showing metabocard for Tetrahydroaldosterone-3-glucuronide (BMDB0010357)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:05:01 UTC
Update Date2020-05-11 20:25:24 UTC
BMDB IDBMDB0010357
Secondary Accession Numbers
  • BMDB10357
Metabolite Identification
Common NameTetrahydroaldosterone-3-glucuronide
DescriptionTetrahydroaldosterone-3-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3S,4R,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadecan-11-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC27H40O11
Average Molecular Weight540.606
Monoisotopic Molecular Weight540.257062108
IUPAC Name(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C1(O)O[C@@]2([H])CC11[C@]([H])(CCC1([H])C1([H])CCC3([H])CC([H])(CC[C@]3(C)[C@]21[H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(=O)CO
InChI Identifier
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18+,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1
InChI KeyCGIURIOFMWUPSV-LKYXGHGMSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
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-0.06ALOGPS
logP-0.073ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.78 m³·mol⁻¹ChemAxon
Polarizability55.79 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00xv-0009160000-0e42ebbff6e540d87d22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0109000000-9bf83ff858453f76d041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-102a-0229000000-492fd4a0d857986f995bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pa-2208490000-6a6d3afd3a568315c7e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1109310000-a98d492a7936de29f5bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-3109000000-0300687e34b485215404View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 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