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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:18 UTC
Update Date2019-01-11 19:43:39 UTC
HMDB IDHMDB0031898
Secondary Accession Numbers
  • HMDB31898
Metabolite Identification
Common NamePorric acid C
DescriptionPorric acid C is found in onion-family vegetables. Porric acid C is a constituent of the bulbs of Allium porrum (leek)
Structure
Data?1547235819
SynonymsNot Available
Chemical FormulaC14H10O5
Average Molecular Weight258.2262
Monoisotopic Molecular Weight258.05282343
IUPAC Name4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid
Traditional Name4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid
CAS Registry Number207285-04-9
SMILES
CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1
InChI Identifier
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18)
InChI KeyXERKTCDLFDGUHP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dibenzofurans. These 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 Parents
Substituents
  • Dibenzofuran
  • Hydroxybenzoic acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point230 - 232 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP2.39ALOGPS
logP2.72ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.49 m³·mol⁻¹ChemAxon
Polarizability25.74 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-0190000000-a8e8f40751565c5d8a4bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-11bi-3205900000-eedefe755cfda130947dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-1b726b4b56f536fbad8dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-39d067e32c3c7c82c376JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bd-2790000000-8b7be38df57c8ee4f435JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0090000000-f94826bb56d1614349ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3acffd56674def8b3fc8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1690000000-1a4eae6a36ce621da809JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB008584
KNApSAcK IDNot Available
Chemspider ID420252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound478956
PDB IDNot Available
ChEBI 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.. .