Showing metabocard for 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate (BMDB0096213)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:03 UTC
Update Date2020-04-22 18:56:46 UTC
BMDB IDBMDB0096213
Secondary Accession Numbers
  • BMDB96213
Metabolite Identification
Common Name5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate
Description5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphateGenerator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfateGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfuric acidGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphateGenerator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphuric acidGenerator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonateGenerator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonateGenerator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonic acidGenerator
Chemical FormulaC12H14O9S
Average Molecular Weight334.299
Monoisotopic Molecular Weight334.035852736
IUPAC Name({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid
Traditional Name2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O
InChI Identifier
InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)
InChI KeyKDFRMSXAKYPTNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Phenoxy compound
  • Catechol
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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
logP-0.33ALOGPS
logP0.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.86 m³·mol⁻¹ChemAxon
Polarizability30.22 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-01tm-6980000000-594bc2afb1e46fdd0d78View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0n90-5105900000-0c3cff0195dfbff31641View 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, Positivesplash10-004r-1394000000-1be70d3704adafc2fe12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4973000000-40455c0d1a5ffbee9219View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-1900000000-1a758f67558aac7c277fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2179000000-5b8b8eeb1028107722e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ej-4292000000-68e1792a43fb01893493View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-9310000000-721a1f2c409ec8d48f86View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0060029
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 Compound124202100
PDB IDNot Available
ChEBI ID89551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available