Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:43 UTC
Update Date2022-03-07 02:52:25 UTC
HMDB IDHMDB0030093
Secondary Accession Numbers
  • HMDB30093
Metabolite Identification
Common Name1,5-Dicaffeoylquinic acid
Description1,5-Dicaffeoylquinic acid, also known as cynarin, 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. 1,5-Dicaffeoylquinic acid has been detected, but not quantified in, a few different foods, such as cardoons (Cynara cardunculus), fennels (Foeniculum vulgare), and globe artichokes (Cynara scolymus). This could make 1,5-dicaffeoylquinic acid a potential biomarker for the consumption of these foods. 1,5-Dicaffeoylquinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1,5-Dicaffeoylquinic acid.
Structure
Data?1563861936
Synonyms
ValueSource
CynarinChEBI
1,5-DicaffeoylquinateGenerator
1,5-Di-O-caffeoylquinic acidHMDB
CinarineHMDB
CynarineHMDB
1,3-DicaffeoylquinateGenerator
CinarinMeSH
CynarixMeSH
ListrocolMeSH
PhemocilMeSH
1,5-Dicaffeoylquinic acidMeSH
NivellipidMeSH
CinarinaMeSH
Cynarin, (1alpha,3alpha,4alpha,5beta)-isomerMeSH
1-Carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate)MeSH
CynarexMeSH
ListricolMeSH
Chemical FormulaC25H24O12
Average Molecular Weight516.4509
Monoisotopic Molecular Weight516.126776232
IUPAC Name(1R,3R,4S,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid
Traditional Namecynarine
CAS Registry Number30964-13-7
SMILES
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=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(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChI KeyYDDUMTOHNYZQPO-RVXRWRFUSA-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
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Tricarboxylic acid or derivatives
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Phenol
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point819.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1329 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.640 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.07ALOGPS
logP2.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
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
Polarizability50.19 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]+205.11830932474
DeepCCS[M-H]-203.22330932474
DeepCCS[M-2H]-236.46230932474
DeepCCS[M+Na]+210.75230932474
AllCCS[M+H]+214.732859911
AllCCS[M+H-H2O]+213.132859911
AllCCS[M+NH4]+216.232859911
AllCCS[M+Na]+216.632859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-210.132859911
AllCCS[M+HCOO]-211.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-Dicaffeoylquinic acidO[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O7852.4Standard polar33892256
1,5-Dicaffeoylquinic acidO[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O4448.3Standard non polar33892256
1,5-Dicaffeoylquinic acidO[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O5030.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,5-Dicaffeoylquinic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O4886.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O4831.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O4825.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C14884.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O4832.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O4826.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #7C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14855.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O4712.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O4708.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #11C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C4762.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #12C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2)C=C1O4672.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #13C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O4679.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #14C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14666.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #15C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4718.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #16C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O4708.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #17C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O4718.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #18C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14718.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #19C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14652.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O4725.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C4763.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #21C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14667.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14731.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O4712.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4724.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #6C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C4801.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O4663.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O4671.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14651.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14504.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14504.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14519.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14616.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O4613.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C4648.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #15C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4626.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O4581.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14469.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #18C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O4546.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)C=C1O4581.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O4530.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #20C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14482.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #21C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O4562.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #22C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)=CC=C1O4589.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #23C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14507.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #24C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14573.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #25C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4650.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #26C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14484.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #27C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2)C=C1O4564.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #28C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O4589.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #29C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14495.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O4547.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #30C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4575.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #31C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14520.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #32C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14507.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #33C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C4650.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #34C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14519.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #35C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14573.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O4613.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C4648.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14519.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O4545.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #8C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4559.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O4626.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14478.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C4592.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14405.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14417.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14447.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O4503.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #15C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O4529.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #16C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4512.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #17C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14477.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #18C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14444.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #19C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14447.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14395.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #20C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4591.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14453.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #22C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O4532.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #23C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C4560.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14414.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14453.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #26C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)C=C1O4533.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #27C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14423.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #28C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14459.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #29C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)=CC=C1O4542.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14407.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #30C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14478.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #31C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14460.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #32C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14425.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #33C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4542.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #34C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14434.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #35C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C14479.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14444.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O4521.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O4495.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O4521.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O4505.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4529.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14396.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #10C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4489.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #11C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14402.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14366.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14373.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #14C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O4488.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[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)[C@H](O[Si](C)(C)C)C14446.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #16C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C14415.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #17C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14468.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #18C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C4531.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #19C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14415.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14403.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #20C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C14418.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #21C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C14419.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14447.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C14398.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14362.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C14367.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O4486.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C4520.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #9C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O4486.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O5103.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O5068.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O5067.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C15110.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O5067.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O5068.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15134.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O5147.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O5158.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C5193.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O5158.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O5158.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15163.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5170.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O5158.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O5169.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15211.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15155.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O5160.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C(C)(C)C5193.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15162.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C15206.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O5147.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O5160.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C(C)(C)C5246.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O5153.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O5158.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15154.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C15205.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C15205.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C15212.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C15275.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O5258.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C5271.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5265.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O5272.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15238.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O5282.8Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O5272.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O5268.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15244.7Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O5287.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2)=CC=C1O5273.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C15213.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C15262.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C5278.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15245.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O5288.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O5274.1Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15253.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O5273.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5292.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C15220.3Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15214.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C(C)(C)C5279.4Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15220.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(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[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C15262.9Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O5259.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C5271.6Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C15213.0Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O5272.2Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O5278.5Semi standard non polar33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O5265.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dicaffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-8592200000-bf336f61df2036277f1e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dicaffeoylquinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-000i-1945103000-92e839d6fb722a93bc0b2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 30V, Positive-QTOFsplash10-03di-0900000000-6d52c792575df3ea7dbb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOFsplash10-03dj-0903430000-a18151ab89b9b110f44c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOFsplash10-03di-0900000000-54c323557c7357c355242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-1644d35ec69323eaa8a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOFsplash10-0uxr-0209050000-0f31371ea7d4167145942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 30V, Negative-QTOFsplash10-0ufu-0904000000-2f7077d091afe3599b4f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOFsplash10-014i-0000090000-ae962c3fd60e067196d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 50V, Positive-QTOFsplash10-03di-0900000000-51963ffb91ade18e9c292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 50V, Negative-QTOFsplash10-002o-0900000000-f36e70eb02306a8282382021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOFsplash10-002f-0900000000-cf7b0f27cf2a176d6f0e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOFsplash10-02tj-0709640000-93a124ca1ee347170ee52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOFsplash10-000i-0907300000-c1b3f5ea82ad93560c142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOFsplash10-024u-0902200000-aeb4454f422056c292f42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOFsplash10-0gb9-0419580000-83812afaf2e5ea383af62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOFsplash10-0r99-0729300000-eba47ae47a52917059ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOFsplash10-06vi-0915000000-c68bce1e5294ad4dca562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOFsplash10-03xs-0905430000-e56ccef26012aa1a27522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0901100000-039532264a956bcc1b1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOFsplash10-0409-1900200000-b1fdfb3ba1ae534a63952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOFsplash10-014i-0200090000-b7b5c2bba6df98a0de342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOFsplash10-00kr-0948000000-1aadf69ab983a16d0ff72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOFsplash10-000i-0921100000-a6f3439fcc24a437a7db2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 ID528
FooDB IDFDB001514
KNApSAcK IDC00002733
Chemspider ID4445082
KEGG Compound IDC10445
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281769
PDB IDNot Available
ChEBI ID520
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1701271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .