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Showing Compound Apigravin (FDB002469)

Record Information
Version1.0
Creation date2010-04-08 22:05:23 UTC
Update date2020-02-24 19:10:31 UTC
Primary IDFDB002469
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameApigravin
DescriptionApigravin belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Apigravin has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make apigravin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Apigravin.
CAS Number72963-64-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP2.91ALOGPS
logP3.05ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.2ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.24 m³·mol⁻¹ChemAxon
Polarizability27.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H16O4
IUPAC name7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
InChI IdentifierInChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3
InChI KeyNYTURSQQJRVHPG-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C=C2
Average Molecular Weight260.2851
Monoisotopic Molecular Weight260.104859
Classification
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSApigravin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lu-1190000000-377c7a571e0b59dc9edeSpectrum
Predicted GC-MSApigravin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bi-4097000000-cba173d2ca89e0c2c58fSpectrum
Predicted GC-MSApigravin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSApigravin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-14816d746de9a02d66492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190000000-7872070c0464a4a269e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-1920000000-99fd85bdef1f58f3d6892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-07597ad49430bb51c2462021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0290000000-2410cf60e295d798e3942021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02vr-0920000000-6c753cc050056bd17fe12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-069baa528db0b6b9bf1c2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0900-1090000000-105c5209ba5bf2ee10362016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-7950000000-8cef089e41b0d95dfa8d2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-e179edd6ab45804dd28a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-0190000000-6624840c8cfa2df496652021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi3-1910000000-c7ecb7ff077faadf95182021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776837
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85982833
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30578
CRC / DFC (Dictionary of Food Compounds) IDLLQ23-Y:CLZ53-F
EAFUS IDNot Available
Dr. Duke IDAPIGRAVIN
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 IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).