Showing metabocard for Homovanillic acid sulfate (BMDB0011719)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:29 UTC
Update Date2020-04-22 15:46:09 UTC
BMDB IDBMDB0011719
Secondary Accession Numbers
  • BMDB11719
Metabolite Identification
Common NameHomovanillic acid sulfate
DescriptionHomovanillic acid sulfate, also known as homovanillate sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Homovanillic acid sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Homovanillate sulfateGenerator
Homovanillate sulphateGenerator
Homovanillic acid sulfuric acidGenerator
Homovanillic acid sulphuric acidGenerator
3-Methoxy-4-(sulfooxy)-benzeneacetic acidHMDB
4-Sulfooxy-3-methoxy-benzeneacetic acidHMDB
4-Sulfooxy-3-methoxyphenylacetic acidHMDB
2-[3-Methoxy-4-(sulfooxy)phenyl]acetateGenerator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetateGenerator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetic acidGenerator, HMDB, HMDB, HMDB, HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulfateHMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulphateHMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulfateHMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulphateHMDB
3-Methoxy-4-(sulfooxy)benzeneacetic acidHMDB
3-Methoxy-4-hydroxyphenylacetic acid sulfateHMDB
3-Methoxy-4-hydroxyphenylacetic acid sulphateHMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulfateHMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulphateHMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulfateHMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulphateHMDB
Homovanillic acid sulfateHMDB
Homovanillic acid sulphateHMDB
Vanilacetic acid sulfateHMDB
Vanilacetic acid sulphateHMDB
Chemical FormulaC9H10O7S
Average Molecular Weight262.237
Monoisotopic Molecular Weight262.014723364
IUPAC Name2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid
Traditional Name[3-methoxy-4-(sulfooxy)phenyl]acetic acid
CAS Registry Number38339-06-9
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1
InChI Identifier
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
InChI KeyIACOAKYXFIWAQN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.75ALOGPS
logP0.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability23.02 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00li-2960000000-3e8a7404fa35b7a77660View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-9362000000-4893c9646094364efeddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0790000000-e6e9d93180cee7d07fcdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-f1a5115492092eb235c6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0079-0900000000-bddc3ba4d1e9b440a723View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-008i-0900000000-8e5d27234edb77afd71bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00g0-4900000000-f6acae257ace3eb3d5bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0090000000-1d06fa113f1ff1ee2588View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pk-1790000000-4d554bbddf1c0503529fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9730000000-a7194a181066373289c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0090000000-bceaa777b7de01af3cc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u9-0950000000-41f58f9369ec5003dd04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015i-2900000000-e046a6eb6fb218759bb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0290000000-204482f95d98240567dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9040000000-6967ab8ee763d015f760View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-d917faf107a642e9bb88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xs-0190000000-e9e346f7d9281d68d96dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0920000000-c83e50c1065591ab26d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-17a801cc6c3d60515739View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C 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 IDHMDB0011719
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028403
KNApSAcK IDNot Available
Chemspider ID21896746
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29981063
PDB IDNot Available
ChEBI ID88405
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available