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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:32 UTC
Update Date2022-03-07 02:52:39 UTC
HMDB IDHMDB0030705
Secondary Accession Numbers
  • HMDB30705
Metabolite Identification
Common Name3,4-Di-O-caffeoylquinic acid
Description3,4-Di-O-caffeoylquinic acid, also known as methyl 3,5-di-O-caffeoyl quinate or 3,4-dicqa, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 3,4-Di-O-caffeoylquinic acid is found, on average, in the highest concentration within a few different foods, such as coffees (Coffea), robusta coffees (Coffea canephora), and arabica coffees (Coffea arabica) and in a lower concentration in potatos (Solanum tuberosum). 3,4-Di-O-caffeoylquinic acid has also been detected, but not quantified in, a few different foods, such as asian pears (Pyrus pyrifolia), coffee and coffee products, and globe artichokes (Cynara scolymus). This could make 3,4-di-O-caffeoylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Di-O-caffeoylquinic acid.
Structure
Data?1563862025
Synonyms
ValueSource
3,4-Di-O-caffeoylquinateGenerator
3,4-DICQAMeSH
Isochlorogenic acid bMeSH
Methyl 3,5-di-O-caffeoyl quinateMeSH
Methyl-3,5-di-O-caffeoylquinateMeSH
34-Dicaffeoylquinic acidChEMBL, HMDB
Rel-34-dicaffeoylquinic acidChEMBL, HMDB
34-DicaffeoylquinateGenerator, HMDB
Rel-34-dicaffeoylquinateGenerator, HMDB
3,4-Dicaffeoylquinic acidHMDB
4,5-Di-O-caffeoylquinic acid?HMDB
Quinic acid 3,4-di-O-caffeateHMDB
Isochlorogenate bGenerator
3,4-Di-O-caffeoylquinic acidMeSH
3,4-DicaffeoylquinateGenerator
Chemical FormulaC25H24O12
Average Molecular Weight516.4509
Monoisotopic Molecular Weight516.126776232
IUPAC Name(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
Traditional Name3,4-dicaffeoylquinic acid
CAS Registry Number14534-61-3
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChI KeyUFCLZKMFXSILNL-PSEXTPKNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic acids and derivatives
Alternative Parents
Substituents
  • Quinic acid
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Tricarboxylic acid or derivatives
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Benzenoid
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point234 - 238 °CNot Available
Boiling Point810.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility720.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.890 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.05ALOGPS
logP2.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity126.76 m³·mol⁻¹ChemAxon
Polarizability49.4 ųChemAxon
Number of Rings3ChemAxon
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]+206.67930932474
DeepCCS[M-H]-204.78330932474
DeepCCS[M-2H]-238.02230932474
DeepCCS[M+Na]+212.37430932474
AllCCS[M+H]+214.932859911
AllCCS[M+H-H2O]+213.332859911
AllCCS[M+NH4]+216.432859911
AllCCS[M+Na]+216.832859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-210.132859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Di-O-caffeoylquinic acidO[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O7883.8Standard polar33892256
3,4-Di-O-caffeoylquinic acidO[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O4470.9Standard non polar33892256
3,4-Di-O-caffeoylquinic acidO[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O4988.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C14900.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #2C[Si](C)(C)O[C@@]1(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14883.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4816.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4813.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4816.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4813.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TMS,isomer #7C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14804.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C14827.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4740.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #11C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4746.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #12C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14599.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O4664.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4668.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4763.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #16C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14616.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #17C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4668.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #18C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O4670.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #19C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14599.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14716.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4764.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #21C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14616.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4746.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4753.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4746.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4753.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14747.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4740.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4747.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14650.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4577.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #11C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4589.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4696.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4589.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4595.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4697.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14540.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14551.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14540.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #19C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14551.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O4635.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O4569.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #21C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4584.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #22C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4684.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #23C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4584.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #24C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O4594.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #25C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4684.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #26C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14475.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #27C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14489.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #28C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14536.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #29C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4601.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O4644.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #30C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4601.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #31C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4609.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #32C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14488.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #33C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14503.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #34C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4609.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #35C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14537.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4635.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #5C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4644.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14503.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14515.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14503.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14515.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14458.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4604.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14477.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14406.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14412.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14411.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14413.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #16C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14477.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #17C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4553.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #18C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4553.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #19C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4555.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14460.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #20C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4555.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14510.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #22C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14429.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #23C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14437.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14438.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14443.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #26C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14510.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #27C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4552.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #28C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4552.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #29C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4559.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14458.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #30C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4559.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #31C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14449.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #32C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14448.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #33C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14459.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #34C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4580.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #35C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14459.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14460.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4513.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O4519.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C4604.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4519.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,4TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4522.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C14447.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #10C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O4502.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #11C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14401.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14401.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14401.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14400.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4547.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #16C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14428.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #17C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14430.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #18C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14427.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #19C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14430.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14383.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C4553.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #21C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14453.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14384.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C14384.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14385.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C14447.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O4503.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O4503.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,5TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O4502.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C15111.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15119.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5065.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5066.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5066.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5066.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15079.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C15248.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5174.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5181.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15124.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O5177.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5187.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5207.7Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15133.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5187.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5189.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15124.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15180.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5207.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15133.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5175.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5182.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O5176.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5182.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15228.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5174.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5181.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15300.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O5296.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5302.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5296.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O5302.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5310.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C5297.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15246.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15249.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15246.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15249.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O5273.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O5309.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5307.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5315.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5307.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5307.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C5315.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15249.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15255.3Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C15234.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5307.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O5279.8Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O5307.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5311.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15255.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15261.0Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O5311.6Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15234.4Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O5273.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5279.9Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15198.2Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15203.5Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15198.1Semi standard non polar33892256
3,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C15203.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Di-O-caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3389700000-7dcc3b1e654e56b19d202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Di-O-caffeoylquinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-03ea-3911516000-d9bd68d1a51a6b546dd42017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid LC-ESI-qTof , Positive-QTOFsplash10-03di-0900000000-70307c420de286ff63f62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid LC-ESI-qTof , Negative-QTOFsplash10-0uk9-0809000000-dfca1cb13e0f8d4db4fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , negative-QTOFsplash10-0uk9-0905000000-5e5c2229f9cfab32c5cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , positive-QTOFsplash10-03di-0900000000-b4947fc39d5cbfac96ab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid , positive-QTOFsplash10-03di-0900000000-b65d937e99b4ef96e5a52017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Positive-QTOFsplash10-02tj-0519740000-b04a785b68fb9d08aa902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Positive-QTOFsplash10-08g0-0809300000-2e08acb59c4f6e3ce1cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Positive-QTOFsplash10-0706-0923100000-7e4a6c1a9bba7e4e3fba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Negative-QTOFsplash10-0gi0-0408960000-3a7fa77d468d42c828392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Negative-QTOFsplash10-0pkc-0639400000-050fab9868fda476be782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Negative-QTOFsplash10-06vi-0925000000-16885448c5705d89b7252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Negative-QTOFsplash10-014i-0200090000-8775d8353995e6be82482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Negative-QTOFsplash10-0f79-0809020000-ae55bb86009e4c612f882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Negative-QTOFsplash10-000i-0901100000-2d1ed565ddf2cb11c6eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 10V, Positive-QTOFsplash10-03di-0900000000-ebf2d34d44c137ef516e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-ea9988b0f6e7059ddd4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Di-O-caffeoylquinic acid 40V, Positive-QTOFsplash10-044s-2900100000-714238e9a42dbb25a3212021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 527 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID527
FooDB IDFDB002627
KNApSAcK IDC00002751 C00029480
Chemspider ID4445093
KEGG Compound IDC10468
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281780
PDB IDNot Available
ChEBI ID521395
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018651
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.. .