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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:22:41 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038094
Secondary Accession Numbers
  • HMDB38094
Metabolite Identification
Common NamePetunidin 3-arabinoside
DescriptionPetunidin 3-arabinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Petunidin 3-arabinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, petunidin 3-arabinoside is found, on average, in the highest concentration in a few different foods, such as bilberries, highbush blueberries, and lowbush blueberries and in a lower concentration in . petunidin 3-arabinoside has also been detected, but not quantified in, several different foods, such as red raspberries, sweet cherries, common grapes, strawberries, and fruits. This could make petunidin 3-arabinoside a potential biomarker for the consumption of these foods.
Structure
Data?1563863139
SynonymsNot Available
Chemical FormulaC21H21O10
Average Molecular Weight433.3854
Monoisotopic Molecular Weight433.113471892
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium
Traditional Name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium
CAS Registry Number28500-03-0
SMILES
COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1
InChI Identifier
InChI=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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Anthocyanidin
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Anisole
  • Phenoxy compound
  • Catechol
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Ether
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.12930932474
DeepCCS[M-H]-189.77130932474
DeepCCS[M-2H]-223.23730932474
DeepCCS[M+Na]+198.46530932474
AllCCS[M+H]+201.032859911
AllCCS[M+H-H2O]+198.432859911
AllCCS[M+NH4]+203.432859911
AllCCS[M+Na]+204.132859911
AllCCS[M-H]-200.032859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-200.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Petunidin 3-arabinosideCOC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]15200.8Standard polar33892256
Petunidin 3-arabinosideCOC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]14197.7Standard non polar33892256
Petunidin 3-arabinosideCOC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]14143.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Petunidin 3-arabinoside,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O4115.3Semi standard non polar33892256
Petunidin 3-arabinoside,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C4045.6Semi standard non polar33892256
Petunidin 3-arabinoside,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O4106.6Semi standard non polar33892256
Petunidin 3-arabinoside,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O4081.5Semi standard non polar33892256
Petunidin 3-arabinoside,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4085.5Semi standard non polar33892256
Petunidin 3-arabinoside,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O4122.7Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3922.1Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O3870.2Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3914.8Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3960.3Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3828.5Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3911.8Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3869.3Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3926.7Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3902.4Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3927.2Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3937.3Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3890.0Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3889.5Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3864.6Semi standard non polar33892256
Petunidin 3-arabinoside,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3876.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3773.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3798.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3738.3Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3734.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3716.9Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3749.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3786.8Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3754.4Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3705.6Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O3736.1Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3852.3Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3768.0Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3720.4Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3745.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3800.1Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3767.8Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3804.9Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3800.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3773.8Semi standard non polar33892256
Petunidin 3-arabinoside,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3755.4Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3711.0Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3715.7Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3685.1Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3708.6Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3691.3Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3724.2Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3692.8Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3726.5Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3720.6Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3716.8Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3724.0Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3698.0Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3727.7Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3708.9Semi standard non polar33892256
Petunidin 3-arabinoside,4TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3738.9Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3696.4Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3693.0Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3706.3Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3697.6Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3696.8Semi standard non polar33892256
Petunidin 3-arabinoside,5TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3678.8Semi standard non polar33892256
Petunidin 3-arabinoside,6TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3682.8Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4398.6Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4354.5Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O4421.3Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4408.5Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4410.8Semi standard non polar33892256
Petunidin 3-arabinoside,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O4404.5Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4498.1Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O4489.0Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4500.5Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4520.7Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4457.0Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4490.2Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4474.5Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4503.8Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4473.4Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4489.6Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4489.4Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4456.4Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4465.4Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4439.7Semi standard non polar33892256
Petunidin 3-arabinoside,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4450.0Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4582.0Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4521.5Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4558.4Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4563.4Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4519.1Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4507.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4529.8Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4496.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4526.0Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4537.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4594.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4591.6Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4521.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4542.2Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4579.1Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4525.1Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4547.8Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4550.5Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4515.7Semi standard non polar33892256
Petunidin 3-arabinoside,3TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4505.4Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4701.1Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4610.4Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4684.2Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4700.1Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4680.3Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4655.7Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4669.9Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4708.0Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4685.5Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4689.9Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4692.0Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4638.7Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4660.3Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4618.2Semi standard non polar33892256
Petunidin 3-arabinoside,4TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4629.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-9107500000-3f53a69ba31a9a6455612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positivesplash10-001i-2610129000-64fd8d887fb84c61cc212017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 10V, Positive-QTOFsplash10-001i-0100900000-ba1121d4aac43a413fc42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Positive-QTOFsplash10-001i-0400900000-af50065756fb09fb941b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Positive-QTOFsplash10-00yi-9712000000-849f4b8150b3ba5db3a52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 10V, Negative-QTOFsplash10-001i-1200900000-c1afc02632505176d91c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Negative-QTOFsplash10-001i-4600900000-18939e2dd9c9294dea802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Negative-QTOFsplash10-0006-9100000000-9af1e6c668f6c0047b672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 10V, Positive-QTOFsplash10-0f89-0005900000-d605a7e035cf3d700b202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Positive-QTOFsplash10-0udi-0159100000-5f303f95a3b1bcdaff6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Positive-QTOFsplash10-0300-2591000000-a55808c1b3f7956c29442021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 35 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 35 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 35 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017314
KNApSAcK IDC00006720
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752298
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .