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Showing Compound (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone (FDB020028)

Record Information
Version1.0
Creation date2010-04-08 22:14:45 UTC
Update date2019-11-26 03:18:21 UTC
Primary IDFDB020028
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone
Description(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone has been detected, but not quantified in, fruits. This could make (S)-(e)-2'-(3,6-dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone.
CAS Number116207-28-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP4.86ALOGPS
logP5.53ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.88 m³·mol⁻¹ChemAxon
Polarizability44.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H28O5
IUPAC name2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI IdentifierInChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+
InChI KeyXCUBCLPUFODHKK-GIDUJCDVSA-N
Isomeric SMILESCC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2
Average Molecular Weight396.4761
Monoisotopic Molecular Weight396.193674006
Classification
Description Belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct Parent2'-prenylated flavanones
Alternative Parents
Substituents
  • 2'-prenylated flavanone
  • Flavanone
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Chromone
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Catechol
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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-MS(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-055f-7239000000-798a5bc891b1053d7ce1Spectrum
Predicted GC-MS(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-2000090000-00df538a808db9e648abSpectrum
Predicted GC-MS(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1229000000-0dbdb510b2f6fb79a4ea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-7955000000-fb15bc340e6e066c92242017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9722000000-412c904ddfe516ba84da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-588e4c9800fbaef73ebd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0219000000-6ade35ab9426197ee5c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05p9-3946000000-a60907ead9c3352a13182017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b4d912e6c767a3f77b442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0904000000-f3e7f17bc6a3b825817b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0920000000-2840c09f24bd03340a372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-2a27c1dbd7df98e746102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0709000000-a2d03dad15ef39564fe62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0190000000-6cc79fa94c0e5a7ac1d42021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB40305
CRC / DFC (Dictionary of Food Compounds) IDMJS33-I:MJS34-J
EAFUS IDNot Available
Dr. Duke IDNot Available
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