Record Information
Version1.0
Creation date2010-04-08 22:13:01 UTC
Update date2019-11-26 03:14:38 UTC
Primary IDFDB017314
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePetunidin 3-arabinoside
DescriptionIsolated from Vaccinium subspecies and other plant subspecies Petunidin 3-arabinoside is found in many foods, some of which are strawberry, red raspberry, lingonberry, and summer grape.
CAS Number28500-03-0
Structure
Thumb
Synonyms
SynonymSource
Petunidin 3-arabinosidedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.2ALOGPS
logP1.09ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.35ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.78 m³·mol⁻¹ChemAxon
Polarizability42.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H21O10
IUPAC name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium
InChI IdentifierInChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1
InChI KeyMVBYJYWJFIOZIW-UHFFFAOYSA-O
Isomeric SMILESCOC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1
Average Molecular Weight433.3854
Monoisotopic Molecular Weight433.113471892
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.20%; H 4.88%; O 36.92%DFC
Melting PointNot Available
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-MSPetunidin 3-arabinoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-9107500000-3f53a69ba31a9a645561Spectrum
Predicted GC-MSPetunidin 3-arabinoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2610129000-64fd8d887fb84c61cc21Spectrum
Predicted GC-MSPetunidin 3-arabinoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPetunidin 3-arabinoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0100900000-ba1121d4aac43a413fc42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0400900000-af50065756fb09fb941b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00yi-9712000000-849f4b8150b3ba5db3a52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1200900000-c1afc02632505176d91c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4600900000-18939e2dd9c9294dea802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-9af1e6c668f6c0047b672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0005900000-d605a7e035cf3d700b202021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0159100000-5f303f95a3b1bcdaff6f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0300-2591000000-a55808c1b3f7956c29442021-09-24View 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 ID35
DrugBank IDNot Available
HMDB IDHMDB38094
CRC / DFC (Dictionary of Food Compounds) IDCNL92-M:KXB50-C
EAFUS IDNot Available
Dr. Duke IDPETUNIDIN-3-O-ARABINOSIDE|PETUNIDIN-3-O-ALPHA-L-ARABINOSIDE
BIGG IDNot Available
KNApSAcK IDC00006720
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 ID35
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.
— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).