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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:31:02 UTC
Update Date2022-03-07 02:56:25 UTC
HMDB IDHMDB0039966
Secondary Accession Numbers
  • HMDB39966
Metabolite Identification
Common NameMalvidin 3-glucoside-4-vinylguaiacol
DescriptionMalvidin 3-glucoside-4-vinylguaiacol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Malvidin 3-glucoside-4-vinylguaiacol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, malvidin 3-glucoside-4-vinylguaiacol has been detected, but not quantified in, alcoholic beverages and common grapes. This could make malvidin 3-glucoside-4-vinylguaiacol a potential biomarker for the consumption of these foods.
Structure
Data?1563863469
SynonymsNot Available
Chemical FormulaC32H31O14
Average Molecular Weight639.5801
Monoisotopic Molecular Weight639.1713807
IUPAC Name11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
Traditional Name11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
CAS Registry Number388089-40-5
SMILES
COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1
InChI KeyQARRSDFIUQJIHX-QPZIMESWSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility0.071 g/LALOGPS
logP2.9ALOGPS
logP1.02ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area210.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.22 m³·mol⁻¹ChemAxon
Polarizability63.85 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+240.5430932474
DeepCCS[M-H]-238.88630932474
DeepCCS[M-2H]-272.92330932474
DeepCCS[M+Na]+246.69630932474
AllCCS[M+H]+243.632859911
AllCCS[M+H-H2O]+242.332859911
AllCCS[M+NH4]+244.732859911
AllCCS[M+Na]+245.032859911
AllCCS[M-H]-244.132859911
AllCCS[M+Na-2H]-246.432859911
AllCCS[M+HCOO]-249.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Malvidin 3-glucoside-4-vinylguaiacolCOC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C17038.6Standard polar33892256
Malvidin 3-glucoside-4-vinylguaiacolCOC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C15450.0Standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacolCOC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C15989.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #1COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5547.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #2COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5488.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #3COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5486.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #4COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5486.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #5COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5500.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #6COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5557.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #7COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5503.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #1COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5274.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #10COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5245.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #11COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5247.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #12COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5227.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #13COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5236.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #14COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5238.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #15COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5262.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #16COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5254.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #17COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5231.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #18COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5259.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #19COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5256.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #2COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5262.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #20COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5279.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #21COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5297.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #3COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5254.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #4COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5279.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #5COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5302.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #6COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5321.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #7COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5249.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #8COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5218.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #9COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5252.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #1COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5116.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #10COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5109.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #11COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5098.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #12COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5138.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #13COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5119.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #14COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5149.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #15COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5172.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #16COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5082.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #17COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5088.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #18COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5095.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #19COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5089.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #2COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5084.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #20COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5079.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #21COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5063.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #22COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5068.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #23COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5090.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #24COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5097.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #25COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5104.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #26COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5091.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #27COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5063.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #28COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5102.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #29COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5067.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #3COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5114.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #30COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5107.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #31COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5105.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #32COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5078.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #33COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5112.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #34COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5111.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #35COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O5119.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #4COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5125.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #5COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5128.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #6COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5093.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #7COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5094.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #8COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5106.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #9COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C5133.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #1COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5766.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #2COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5727.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #3COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5717.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #4COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5720.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #5COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5726.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #6COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5774.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #7COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5734.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #1COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5738.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #10COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5707.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #11COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5751.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #12COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5703.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #13COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5715.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #14COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5711.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #15COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5767.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #16COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5727.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #17COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5715.2Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #18COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5770.7Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #19COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5720.1Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #2COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5741.3Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #20COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5774.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #21COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O5775.9Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #3COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5741.4Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #4COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5752.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #5COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5760.6Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #6COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C5803.8Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #7COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5719.5Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #8COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5702.0Semi standard non polar33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #9COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O5731.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9200034000-34d9ab7a9e1b7e8ce5372017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 10V, Positive-QTOFsplash10-0006-0100009000-35abb08496a30ffb3e1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Positive-QTOFsplash10-0002-1200009000-55440ebb88833e6c22472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Positive-QTOFsplash10-01ot-9710201000-9e1ad494157096bcfa052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 10V, Negative-QTOFsplash10-000i-2300009000-8781f60b137bc3cb26922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Negative-QTOFsplash10-000i-5600009000-43480575eff60fa749c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Negative-QTOFsplash10-0596-9200100000-05f16c079ca29cb40c722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 10V, Positive-QTOFsplash10-004i-0000905000-7827eca2f0925a18a5a02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Positive-QTOFsplash10-004i-0000901000-b814a8f3f0c684ce00432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Positive-QTOFsplash10-01ta-6402912000-2c0dae1da1370961c5ad2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019633
KNApSAcK IDC00011189
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102022659
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.. .