Showing metabocard for 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide (BMDB0096190)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:40 UTC
Update Date2020-05-11 20:27:42 UTC
BMDB IDBMDB0096190
Secondary Accession Numbers
  • BMDB96190
Metabolite Identification
Common Name5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
Description5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-(4'-Hydroxyphenyl)-g-valerolactone-4'-O-glucuronideGenerator
5-(4'-Hydroxyphenyl)-γ-valerolactone-4'-O-glucuronideGenerator
Chemical FormulaC20H28O6
Average Molecular Weight364.4327
Monoisotopic Molecular Weight364.188588628
IUPAC Name5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
Traditional Name5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C
InChI Identifier
InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3
InChI KeyDCVIOAHIQDCAHO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Acetal
  • Carbonyl hydrate
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP1.84ALOGPS
logP3.1ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.27 m³·mol⁻¹ChemAxon
Polarizability39.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0592-9454000000-7e6ba880a923ef05f38fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006x-7621900000-cc92f678c111a287cc78View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0419000000-06f9f34b691483eaebb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06fr-2924000000-a7a143f0fa4c57a93fe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-edd84db322e73b2d01cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-06e80de9561745a21f0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-2619000000-58218c36707f7289fb9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-d5a252a6fae567fb146cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-07d66e15ce802d940022View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ara-1169000000-b7740bdb0243efc043f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8923000000-a06f2082b95f3b67cabcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r2-0119000000-bdea0d22617b335124dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07bf-4958000000-56a3a25175568d1a0b56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2910000000-6eb07be4be27cd225d37View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • 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 IDHMDB0059992
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 Compound124202063
PDB IDNot Available
ChEBI ID88747
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available