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Showing Compound Folerogenin (FDB016583)

Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2019-11-26 03:13:29 UTC
Primary IDFDB016583
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFolerogenin
DescriptionFolerogenin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Folerogenin has been detected, but not quantified in, root vegetables. This could make folerogenin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Folerogenin.
CAS Number35815-06-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP1.78ALOGPS
logP2.27ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.11 m³·mol⁻¹ChemAxon
Polarizability30.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H14O6
IUPAC name(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16-/m1/s1
InChI KeyLZLGHWHSUZVUFZ-HZPDHXFCSA-N
Isomeric SMILESCOC1=CC(O)=C2C(=O)[C@@H](O)[C@H](OC2=C1)C1=CC=C(O)C=C1
Average Molecular Weight302.2788
Monoisotopic Molecular Weight302.07903818
Classification
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanone
  • Flavanonol
  • Hydroxyflavonoid
  • Flavan
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFolerogenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-0950000000-de2029bc14e7db044c3bSpectrum
Predicted GC-MSFolerogenin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uka-9820550000-5b30b68052967e7e8cb0Spectrum
Predicted GC-MSFolerogenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0139000000-3d001fea9798a00fa93a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4i-0943000000-9058f0c38fbb5883ca552016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3900000000-c31b22a759a19c82ea1c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0219000000-0b14661f38b7633fbbee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v4r-1944000000-182176261c015d80cb5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rm-5910000000-ab9ec644ac85d4ed01282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0409000000-a2ab31c5228f28769ce42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-a7ee695a918b692945732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-ff30aa4d3f57671329de2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4477798
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5319509
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01203
HMDB IDHMDB37507
CRC / DFC (Dictionary of Food Compounds) IDHGW24-C:KRP80-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00020493
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