Showing metabocard for 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (BMDB0096189)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:39 UTC
Update Date2020-05-11 20:27:41 UTC
BMDB IDBMDB0096189
Secondary Accession Numbers
  • BMDB96189
Metabolite Identification
Common Name5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
Description5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-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-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronideGenerator
5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronideGenerator
(2S,3S,4S,5R,6S)-3,4,5-Trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylateGenerator
Chemical FormulaC20H26O6
Average Molecular Weight362.4168
Monoisotopic Molecular Weight362.172938564
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O
InChI Identifier
InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1
InChI KeyGZLRAFFGSYXMES-UAISQINXSA-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
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen 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
logP3.21ALOGPS
logP3.79ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.11 m³·mol⁻¹ChemAxon
Polarizability38.69 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, Positivesplash10-0a4l-9353000000-46faeb7eb0f2bdf0ef57View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0awl-9334200000-6d73379eca753e80c7f9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0419000000-e633ab79876583cf4e20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05xr-2924000000-4a650961e98555684a49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9500000000-da9ab5a0bfc4b9e4c1a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-639d3e82d5da345a59eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-2729000000-363fcd3a71f07d2d7e0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-9163a90d773c8d0d8039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0219000000-82ee0352bbd9bd1bf617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2259000000-431a336c0c5684b3d2ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-8924000000-6aa359b1bb059f112aecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02tc-0927000000-9685615713ab205cef05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-5923000000-80e7f3607e2c61f811abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-0c2f171fcd8fe8a2b2dcView 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 IDHMDB0059991
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 Compound124202062
PDB IDNot Available
ChEBI ID88746
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available