Record Information
Version1.0
Creation date2010-04-08 22:15:33 UTC
Update date2019-11-26 03:20:03 UTC
Primary IDFDB021216
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameomega-Hydroxymoracin N
Descriptionomega-Hydroxymoracin N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. omega-Hydroxymoracin N has been detected, but not quantified in, fruits. This could make omega-hydroxymoracin N a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on omega-Hydroxymoracin N.
CAS Number135248-04-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.15ALOGPS
logP3.24ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.87 m³·mol⁻¹ChemAxon
Polarizability35.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H18O5
IUPAC name5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol
InChI IdentifierInChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2-
InChI KeyGPKLNIVEGYWQJZ-FUQNDXKWSA-N
Isomeric SMILESC\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O
Average Molecular Weight326.3432
Monoisotopic Molecular Weight326.115423686
Classification
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • Benzofuran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSomega-Hydroxymoracin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052b-2194000000-59c4ea349f000c98c5a1Spectrum
Predicted GC-MSomega-Hydroxymoracin N, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6t-1100093000-e28a620319eb7cd66373Spectrum
Predicted GC-MSomega-Hydroxymoracin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSomega-Hydroxymoracin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0019000000-e0b16d8916080b4a43312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7097000000-c736f0962001766c71052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-9450000000-6e8185e87b90a85b71e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-4ddcca73d032fefaa5b72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0039000000-e789890da29c1cd0186e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aov-2290000000-0ef670c39fd4434766612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-512fd40e00572e19d1722021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0091000000-333ed3a251ae1e39505c2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-0390000000-0ee2a18cd634602c2b302021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0039000000-36ac50face35e2f869e52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0091000000-1a4e3dab2eb840b088672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar1-0090000000-e098abced40ac5ae63452021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777552
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID366292
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41299
CRC / DFC (Dictionary of Food Compounds) IDNNF47-P:NNF48-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00019233
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