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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:22:23 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038089
Secondary Accession Numbers
  • HMDB38089
Metabolite Identification
Common NamePeonidin 3-arabinoside
Description3-Caffeoylpelargonidin 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. 3-Caffeoylpelargonidin 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Caffeoylpelargonidin 5-glucoside has been detected, but not quantified in, root vegetables. This could make 3-caffeoylpelargonidin 5-glucoside a potential biomarker for the consumption of these foods.
Structure
Data?1563863138
Synonyms
ValueSource
Peonidin 3-O-arabinosideHMDB
Chemical FormulaC21H21O10
Average Molecular Weight433.3854
Monoisotopic Molecular Weight433.113471892
IUPAC Name3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium
CAS Registry Number27214-74-0
SMILES
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2
InChI Identifier
InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1
InChI KeyKGHFAKPGOXLHAB-BNDYYXHWSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-5-O-glycosides
Alternative Parents
Substituents
  • Anthocyanidin-5-o-glycoside
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Hexose monosaccharide
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • O-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Oxane
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Monosaccharide
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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 Solubility0.23 g/LALOGPS
logP1.62ALOGPS
logP1.09ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity114.78 m³·mol⁻¹ChemAxon
Polarizability42.34 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
DarkChem[M+H]+198.76931661259
DarkChem[M-H]-192.64931661259
DeepCCS[M+H]+195.45130932474
DeepCCS[M-H]-193.55630932474
DeepCCS[M-2H]-226.79730932474
DeepCCS[M+Na]+201.17430932474
AllCCS[M+H]+200.632859911
AllCCS[M+H-H2O]+198.032859911
AllCCS[M+NH4]+202.932859911
AllCCS[M+Na]+203.632859911
AllCCS[M-H]-200.132859911
AllCCS[M+Na-2H]-200.332859911
AllCCS[M+HCOO]-200.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Peonidin 3-arabinosideCOC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C26048.5Standard polar33892256
Peonidin 3-arabinosideCOC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C24155.1Standard non polar33892256
Peonidin 3-arabinosideCOC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C24194.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Peonidin 3-arabinoside,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3960.2Semi standard non polar33892256
Peonidin 3-arabinoside,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O3983.1Semi standard non polar33892256
Peonidin 3-arabinoside,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3991.1Semi standard non polar33892256
Peonidin 3-arabinoside,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4002.9Semi standard non polar33892256
Peonidin 3-arabinoside,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O3941.0Semi standard non polar33892256
Peonidin 3-arabinoside,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O3960.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3816.3Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3812.0Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3804.5Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3890.5Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3825.6Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3818.9Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O3826.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3821.5Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3868.7Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3863.2Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3875.2Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O3810.0Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O3814.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3890.0Semi standard non polar33892256
Peonidin 3-arabinoside,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3893.2Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3761.3Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3815.3Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O3728.4Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3701.7Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3707.9Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3696.5Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3705.2Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3782.0Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3751.6Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3721.5Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3712.6Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3736.6Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3746.5Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3725.4Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3734.4Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3727.7Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3717.6Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3725.9Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3808.2Semi standard non polar33892256
Peonidin 3-arabinoside,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3804.9Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C3720.4Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3752.0Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O3707.2Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O3697.3Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3649.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3637.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3727.0Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3734.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3727.0Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3693.7Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3691.8Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3698.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3672.8Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3674.0Semi standard non polar33892256
Peonidin 3-arabinoside,4TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3681.4Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C3723.3Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3714.4Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3731.1Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3674.6Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3657.8Semi standard non polar33892256
Peonidin 3-arabinoside,5TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O3676.5Semi standard non polar33892256
Peonidin 3-arabinoside,6TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3689.4Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4249.2Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O4279.6Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4281.5Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4290.7Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O4213.6Semi standard non polar33892256
Peonidin 3-arabinoside,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O4228.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4358.8Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4372.1Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4355.8Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4418.9Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4371.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4356.2Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O4363.2Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4344.5Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4373.9Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4402.3Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4403.4Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O4355.6Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O4333.5Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4391.8Semi standard non polar33892256
Peonidin 3-arabinoside,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4395.2Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4505.7Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4534.7Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O4480.8Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4479.4Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4488.9Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4447.3Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4456.3Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4488.3Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4520.5Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4500.2Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4474.8Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4479.5Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4510.4Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4509.9Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4501.6Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4457.7Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4484.8Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4481.8Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4503.0Semi standard non polar33892256
Peonidin 3-arabinoside,3TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4505.2Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4646.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4606.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4649.3Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4645.6Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4603.8Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4581.1Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4664.4Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4682.2Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4674.2Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4613.8Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4617.4Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4618.9Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C4588.0Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4591.7Semi standard non polar33892256
Peonidin 3-arabinoside,4TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4594.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-9102300000-893dde17023067d7a9242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positivesplash10-053r-9100027000-6ff397fa9999eacbdb112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peonidin 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 - Peonidin 3-arabinoside 10V, Positive-QTOFsplash10-001i-0100900000-f3eb131d2bbd24ae4ce62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Positive-QTOFsplash10-001i-1300900000-bc416f1b2eeb1a9b0e072016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Positive-QTOFsplash10-015a-9611000000-e3e993b63fa8c97a96532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 10V, Negative-QTOFsplash10-001i-1100900000-ede83ba8a94714f2ada12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Negative-QTOFsplash10-001i-1700900000-9045a35634f1fc338eca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Negative-QTOFsplash10-0f7o-8910000000-3d8cf540c38faf3e62f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 10V, Positive-QTOFsplash10-0udi-0009700000-d52b8455e145570f8e892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 20V, Positive-QTOFsplash10-0udi-1109600000-104e6038ba10b6f1331c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peonidin 3-arabinoside 40V, Positive-QTOFsplash10-0ug0-3094100000-7d46315b734928619c622021-09-25Wishart 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 55 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 55 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 55 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017301
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752292
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.. .