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Showing Compound (E,E)-Arachidin I (FDB018203)

Record Information
Version1.0
Creation date2010-04-08 22:13:34 UTC
Update date2019-11-26 03:15:51 UTC
Primary IDFDB018203
Secondary Accession Numbers
  • FDB014163
  • FDB002494
Chemical Information
FooDB Name(E,E)-Arachidin I
Description4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene has been detected, but not quantified in, nuts. This could make 4-(3-methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene.
CAS Number98391-38-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.73ALOGPS
logP4.95ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.87ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.95 m³·mol⁻¹ChemAxon
Polarizability33.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H20O4
IUPAC name5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol
InChI IdentifierInChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4-,7-3+
InChI KeyYOWZUITYQFPEGQ-SBYNAHCQSA-N
Isomeric SMILESCC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O
Average Molecular Weight312.3597
Monoisotopic Molecular Weight312.136159128
Classification
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Styrene
  • Resorcinol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-MS4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05mn-2291000000-b191b8e0af1ceedda8b7Spectrum
Predicted GC-MS4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1000090000-3c6f7edc380cd6ba5b4dSpectrum
Predicted GC-MS4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1449000000-8ac6b7b4a6bd64e42d0b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-4962000000-1b9cfddf71e22bdc9c7a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvr-6920000000-c56ac25d6015013c571f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-4f3472ad306ea236786a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-d423bf6c780f172264fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-2390000000-deda0698bc412468bd652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-1436f13e3f3f2b9feffe2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0298000000-949f988a9bbc003631212021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ea-3950000000-c766567756edc26e3d042021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-fa09dea784117a1f0ec72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvr-0291000000-9864b048059aae63c84d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v09-0490000000-7b51e653bff64514bc712021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776840
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30600
CRC / DFC (Dictionary of Food Compounds) IDLHM81-S:LHM82-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00015527
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
No data available in table
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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