Record Information
Version1.0
Creation date2011-09-21 01:39:14 UTC
Update date2018-05-29 01:54:30 UTC
Primary IDFDB028403
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHomovanillic acid sulfate
DescriptionHomovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. [HMDB]
CAS Number38339-06-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O7S
IUPAC name2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid
InChI IdentifierInChI=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
Isomeric SMILESCOC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O
Average Molecular Weight262.237
Monoisotopic Molecular Weight262.014723364
Classification
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
Disposition

Biological location:

Source:

Foods
  • Cocoa and cocoa products
  • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties
    Physico-Chemical Properties - Experimental
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MSHomovanillic acid sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00li-2960000000-3e8a7404fa35b7a77660Spectrum
    Predicted GC-MSHomovanillic acid sulfate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ri-9362000000-4893c9646094364efeddSpectrum
    Predicted GC-MSHomovanillic acid sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0790000000-e6e9d93180cee7d07fcd2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-f1a5115492092eb235c62021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0079-0900000000-bddc3ba4d1e9b440a7232021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-008i-0900000000-8e5d27234edb77afd71b2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00g0-4900000000-f6acae257ace3eb3d5bd2021-09-20View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0090000000-1d06fa113f1ff1ee25882016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pk-1790000000-4d554bbddf1c0503529f2016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9730000000-a7194a181066373289c12016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0090000000-bceaa777b7de01af3cc32016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u9-0950000000-41f58f9369ec5003dd042016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015i-2900000000-e046a6eb6fb218759bb92016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0290000000-204482f95d98240567df2021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9040000000-6967ab8ee763d015f7602021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-d917faf107a642e9bb882021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xs-0190000000-e9e346f7d9281d68d96d2021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0920000000-c83e50c1065591ab26d62021-09-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-17a801cc6c3d605157392021-09-22View Spectrum
    NMRNot Available
    ChemSpider ID21896746
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound ID29981063
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer ID1053
    DrugBank IDNot Available
    HMDB IDHMDB11719
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite ID1053
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    AnatidaeExpected but not quantifiedNot AvailableHMDB
    BeefaloExpected but not quantifiedNot AvailableHMDB
    BisonExpected but not quantifiedNot AvailableHMDB
    BuffaloExpected but not quantifiedNot AvailableHMDB
    Cattle (Beef, Veal)Expected but not quantifiedNot AvailableHMDB
    ChickenExpected but not quantifiedNot AvailableHMDB
    Columbidae (Dove, Pigeon)Expected but not quantifiedNot AvailableHMDB
    DeerExpected but not quantifiedNot AvailableHMDB
    Domestic goatExpected but not quantifiedNot AvailableHMDB
    Domestic pigExpected but not quantifiedNot AvailableHMDB
    Showing 1 to 10 of 29 entries
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference