Record Information
Version1.0
Creation date2010-04-08 22:14:57 UTC
Update date2019-11-26 03:18:47 UTC
Primary IDFDB020336
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAromadendrin 3-methyl ether
DescriptionConstituent of Prunus domestica (plum). Aromadendrin 3-methyl ether is found in fruits and european plum.
CAS Number97231-20-4
Structure
Thumb
Synonyms
SynonymSource
4',5,7-Trihydroxy-3-methoxyflavanonedb_source
Aromadendrin 3-methyl etherbiospider
Predicted PropertiesNot Available
Chemical FormulaC16H14O6
IUPAC name
InChI IdentifierInChI=1S/C16H14O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,15-19H,1H3
InChI KeyJRLDUAGSJUMVDP-UHFFFAOYSA-N
Isomeric SMILESCOC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1
Average Molecular Weight302.2788
Monoisotopic Molecular Weight302.07903818
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.57%; H 4.67%; O 31.76%DFC
Melting PointMp 182-184°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAromadendrin 3-methyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2291000000-67bbfaae5eacca7eb48eSpectrum
Predicted GC-MSAromadendrin 3-methyl ether, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w2a-3660960000-c80c5e192ab6921ccbfcSpectrum
Predicted GC-MSAromadendrin 3-methyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAromadendrin 3-methyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0119000000-48a22238f710ab9b49532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0943000000-a6da096fdfa945aa7ce32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-6900000000-7af939d82d115f41339b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-158f06dd39141607ae6c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1659000000-0e86c8d039c2aedd61d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-3910000000-d81ad711ffd90d0739692017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-b74362932d87e15c9ce22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0908000000-a33c540e1e4f32c0752f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-1f1d5f28d6abefdbdb672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-768be1604df8995499992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0904000000-1c4752a08f2208a555cd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-28482acef80ed3292a4b2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14164881
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40560
CRC / DFC (Dictionary of Food Compounds) IDHGW24-C:MPH80-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00008554
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
FoodReference
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.