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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:06 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0029240
Secondary Accession Numbers
  • HMDB29240
Metabolite Identification
Common NamePinotin A
DescriptionPinotin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Pinotin A is found, on average, in the highest concentration within grape wine. Pinotin A has also been detected, but not quantified in, common grapes (Vitis vinifera). This could make pinotin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pinotin A.
Structure
Data?1582753391
Synonyms
ValueSource
Malvidin 3-glucoside-4-vinylcatecholHMDB
Malvidin 3-O-glucoside caffeic acidHMDB
Malvidin 3-O-glucoside caffeic adductHMDB
Pinotin aMeSH
Chemical FormulaC31H29O14
Average Molecular Weight625.5536
Monoisotopic Molecular Weight625.155730636
IUPAC Name7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
Traditional Name7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
CAS Registry Number663910-41-6
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1
InChI KeyRFTHDRVOYDHSOC-BGXVWEPQSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acid esters
Alternative Parents
Substituents
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • O-benzoquinone
  • Quinone
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Polyol
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Solubility0.1 g/LALOGPS
logP2.63ALOGPS
logP0.99ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area221.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity164.73 m³·mol⁻¹ChemAxon
Polarizability61.97 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-2H]-253.90130932474
DeepCCS[M+Na]+227.77130932474
AllCCS[M+H]+240.332859911
AllCCS[M+H-H2O]+239.032859911
AllCCS[M+NH4]+241.532859911
AllCCS[M+Na]+241.832859911
AllCCS[M-H]-239.732859911
AllCCS[M+Na-2H]-241.832859911
AllCCS[M+HCOO]-244.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pinotin A,1TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5609.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5683.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5601.6Semi standard non polar33892256
Pinotin A,1TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5653.8Semi standard non polar33892256
Pinotin A,1TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5613.8Semi standard non polar33892256
Pinotin A,1TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5656.7Semi standard non polar33892256
Pinotin A,1TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5633.0Semi standard non polar33892256
Pinotin A,1TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5623.6Semi standard non polar33892256
Pinotin A,2TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5390.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5404.2Semi standard non polar33892256
Pinotin A,2TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5403.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5378.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5430.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5402.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5406.4Semi standard non polar33892256
Pinotin A,2TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5419.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5388.9Semi standard non polar33892256
Pinotin A,2TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5363.5Semi standard non polar33892256
Pinotin A,2TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5354.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5411.6Semi standard non polar33892256
Pinotin A,2TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5350.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5375.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5387.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5330.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5319.3Semi standard non polar33892256
Pinotin A,2TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5345.3Semi standard non polar33892256
Pinotin A,2TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5396.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5420.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5389.0Semi standard non polar33892256
Pinotin A,2TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5387.7Semi standard non polar33892256
Pinotin A,2TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5417.5Semi standard non polar33892256
Pinotin A,2TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5376.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5343.4Semi standard non polar33892256
Pinotin A,2TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5396.8Semi standard non polar33892256
Pinotin A,2TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5384.1Semi standard non polar33892256
Pinotin A,2TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5380.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5220.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #10COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5148.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #11COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5266.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #12COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5245.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #13COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5143.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5115.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5243.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5173.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5150.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5261.6Semi standard non polar33892256
Pinotin A,3TMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5179.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5187.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5180.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5162.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #22COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5202.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #23COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5210.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #24COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5182.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #25COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5169.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #26COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5236.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #27COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5221.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #28COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5180.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #29COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5166.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #3COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5220.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #30COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5223.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #31COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5194.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #32COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5183.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #33COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5245.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #34COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5232.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #35COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5225.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #36COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5203.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #37COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5247.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #38COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5251.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #39COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5156.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #4COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5180.0Semi standard non polar33892256
Pinotin A,3TMS,isomer #40COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5145.6Semi standard non polar33892256
Pinotin A,3TMS,isomer #41COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5267.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #42COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5147.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #43COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5138.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #44COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5167.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #45COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5159.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #46COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5205.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #47COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5137.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #48COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5151.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #49COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5166.8Semi standard non polar33892256
Pinotin A,3TMS,isomer #5COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5161.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #50COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5160.7Semi standard non polar33892256
Pinotin A,3TMS,isomer #51COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5162.1Semi standard non polar33892256
Pinotin A,3TMS,isomer #52COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5182.4Semi standard non polar33892256
Pinotin A,3TMS,isomer #53COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5125.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #54COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5129.5Semi standard non polar33892256
Pinotin A,3TMS,isomer #55COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)O4)=CC(OC)=C1O5147.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #56COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5248.2Semi standard non polar33892256
Pinotin A,3TMS,isomer #6COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C5238.3Semi standard non polar33892256
Pinotin A,3TMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5250.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5263.9Semi standard non polar33892256
Pinotin A,3TMS,isomer #9COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5176.0Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5853.1Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5875.7Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5844.8Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5880.2Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5830.4Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5861.8Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5845.9Semi standard non polar33892256
Pinotin A,1TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5839.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #1COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5831.5Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #10COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5846.2Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #11COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5882.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #12COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5838.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #13COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5853.5Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #14COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5838.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #15COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5841.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #16COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5846.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #17COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5841.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #18COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5804.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #19COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5828.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #2COC1=CC(C2=[O+]C3=CC(O)=CC4=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](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5844.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #20COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5834.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #21COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5842.3Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #22COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5831.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #23COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5787.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #24COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5791.0Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #25COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5801.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #26COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5851.7Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #27COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5873.0Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #28COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[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]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5842.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #3COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[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]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5826.1Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #4COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5861.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #5COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O4)=CC(OC)=C1O5829.7Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #6COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O4)=CC(OC)=C1O5783.4Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #7COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C5824.9Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #8COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5840.8Semi standard non polar33892256
Pinotin A,2TBDMS,isomer #9COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O5836.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300053000-5e28699fe21ecbdfa33a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9720038000-c4217e375f0a28e80f9d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pinotin A GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Positive-QTOFsplash10-004i-0100009000-c439f81d9d5ff7e824e02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Positive-QTOFsplash10-01q9-1300009000-831ac503eb2b8a47f1642016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Positive-QTOFsplash10-01ot-9820311000-4b9b31d8a10e27b172202016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Negative-QTOFsplash10-00di-2300009000-881a35e5d2de25cabeaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Negative-QTOFsplash10-00fr-6700009000-7eaec23bc91abe0118162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Negative-QTOFsplash10-0596-9200100000-9aeffcae19eb24937d0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 10V, Positive-QTOFsplash10-02t9-0000913000-45e49d0f093462a3e9972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 20V, Positive-QTOFsplash10-03di-0000921000-fdaaeb41a1b0873599d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinotin A 40V, Positive-QTOFsplash10-052b-6200952000-18b11f9320c10fda42be2021-09-24Wishart 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 ID72
FooDB IDFDB000052
KNApSAcK IDC00011188
Chemspider ID10286568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPinotin A
METLIN IDNot Available
PubChem Compound21674154
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1808091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]