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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:26 UTC
Update Date2019-07-23 06:09:50 UTC
HMDB IDHMDB0031912
Secondary Accession Numbers
  • HMDB31912
Metabolite Identification
Common NamePorric acid A
DescriptionPorric acid A, also known as porrate a, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Porric acid A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, porric acid a has been detected, but not quantified in, onion-family vegetables. This could make porric acid a a potential biomarker for the consumption of these foods.
Structure
Data?1563862190
Synonyms
ValueSource
Porrate aGenerator
6-Hydroxy-27-dimethoxy-9-methyl-4-dibenzofurancarboxylic acidHMDB
10-Hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylateGenerator
Chemical FormulaC16H14O6
Average Molecular Weight302.2788
Monoisotopic Molecular Weight302.07903818
IUPAC Name10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
Traditional Name10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
CAS Registry Number207285-00-5
SMILES
COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O
InChI Identifier
InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)
InChI KeySXRYQQFROYXBDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassDibenzofurans
Direct ParentDibenzofurans
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point200 - 202 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.91ALOGPS
logP2.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.43 m³·mol⁻¹ChemAxon
Polarizability30.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-0090000000-038ece4f54875482320eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-9108800000-dc19b57313f14fcedf76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0079000000-5a17d2adeb011df0014fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbi-0092000000-57b08d6cf52969ec6c67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-0090000000-81a609f1aa6f92475407Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0079000000-8a5bd3f8ac5a1be03169Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0091000000-0bb67e96c6945c122287Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0190000000-3fcadf86a681ecd5112cSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008599
KNApSAcK IDNot Available
Chemspider ID420254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound478958
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .