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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 18:26:07 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240477
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Caffeoylquinic acid
Description5-Caffeoylquinic acid, also known as neochlorogenate or caffeoyl quinate, 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. 5-Caffeoylquinic acid has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fruits, pears (Pyrus communis), and robusta coffees (Coffea canephora). This could make 5-caffeoylquinic acid a potential biomarker for the consumption of these foods. 5-Caffeoylquinic 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 5-Caffeoylquinic acid.
Structure
Thumb
Synonyms
ValueSource
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acidChEBI
Caffeoyl quinic acidChEBI
NeochlorogenateChEBI
Neochlorogenic acidChEBI
trans-5-O-Caffeoyl-D-quinateChEBI
trans-Neochlorogenic acidChEBI
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylateGenerator
Caffeoyl quinateGenerator
trans-5-O-Caffeoyl-D-quinic acidGenerator
trans-NeochlorogenateGenerator
5-CaffeoylquinateGenerator
5-O-Caffeoylquinic acidHMDB
5'-O-Caffeoylquinic acidHMDB
Chemical FormulaC16H18O9
Average Molecular Weight354.3087
Monoisotopic Molecular Weight354.095082174
IUPAC Name(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Traditional Nameneochlorogenic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
InChI KeyCWVRJTMFETXNAD-NXLLHMKUSA-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
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.17ALOGPS
logP-0.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.23 m³·mol⁻¹ChemAxon
Polarizability33.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.21330932474
DeepCCS[M-H]-179.31830932474
DeepCCS[M-2H]-212.55830932474
DeepCCS[M+Na]+187.80830932474
AllCCS[M+H]+180.932859911
AllCCS[M+H-H2O]+178.132859911
AllCCS[M+NH4]+183.632859911
AllCCS[M+Na]+184.432859911
AllCCS[M-H]-177.932859911
AllCCS[M+Na-2H]-177.932859911
AllCCS[M+HCOO]-178.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Caffeoylquinic acid[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O5162.6Standard polar33892256
5-Caffeoylquinic acid[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O2849.1Standard non polar33892256
5-Caffeoylquinic acid[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O3182.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Caffeoylquinic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O3212.7Semi standard non polar33892256
5-Caffeoylquinic acid,1TMS,isomer #2C[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]2O)C=C1O3208.9Semi standard non polar33892256
5-Caffeoylquinic acid,1TMS,isomer #3C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13262.9Semi standard non polar33892256
5-Caffeoylquinic acid,1TMS,isomer #4C[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]1O3235.3Semi standard non polar33892256
5-Caffeoylquinic acid,1TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13231.9Semi standard non polar33892256
5-Caffeoylquinic acid,1TMS,isomer #6C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13192.3Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #1C[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]2O)=CC=C1O3174.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13184.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #11C[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]1O3226.1Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #12C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13216.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C13144.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #14C[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]1O[Si](C)(C)C3218.0Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #15C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13133.0Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13115.1Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #3C[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]2O)=CC=C1O3169.3Semi standard non polar33892256
5-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)[C@@H]2O[Si](C)(C)C)=CC=C1O3155.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #5C[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]2O)C=C1O[Si](C)(C)C3182.1Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,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)[C@@H]2O)C=C1O3161.2Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13099.2Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #8C[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]2O)C=C1O3152.6Semi standard non polar33892256
5-Caffeoylquinic acid,2TMS,isomer #9C[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]2O[Si](C)(C)C)C=C1O3136.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13074.2Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #10C[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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3140.1Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13052.4Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #12C[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]2O)C=C1O3113.8Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #13C[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]2O[Si](C)(C)C)C=C1O3111.4Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #14C[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](O)[C@H](O[Si](C)(C)C)C13058.2Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)[C@@]1(O)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)C13041.7Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #16C[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]2O[Si](C)(C)C)C=C1O3102.1Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #17C[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](O)[C@H](O[Si](C)(C)C)C13115.5Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13113.1Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #19C[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]1O[Si](C)(C)C3174.3Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #2C[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]2O)=CC=C1O3142.7Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #20C[Si](C)(C)OC(=O)[C@]1(O)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)C13075.2Semi standard non polar33892256
5-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)[C@@H]2O[Si](C)(C)C)=CC=C1O3139.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #4C[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]2O)C=C1O[Si](C)(C)C3146.7Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #5C[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](O)[C@H](O[Si](C)(C)C)C13085.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@@]1(O)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)C13068.6Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@@]1(O)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)C13080.1Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #8C[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]2O[Si](C)(C)C)=CC=C1O3130.9Semi standard non polar33892256
5-Caffeoylquinic acid,3TMS,isomer #9C[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]2O)C=C1O[Si](C)(C)C3154.1Semi standard non polar33892256
5-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)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C13076.4Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #10C[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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3148.0Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #11C[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](O)[C@H](O[Si](C)(C)C)C13056.6Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)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)C13062.8Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #13C[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]2O[Si](C)(C)C)C=C1O3117.7Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #14C[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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13051.7Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #15C[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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13092.4Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)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)C13082.2Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)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)C13085.6Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #4C[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]2O[Si](C)(C)C)=CC=C1O3142.6Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #5C[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]2O)C=C1O[Si](C)(C)C3151.0Semi standard non polar33892256
5-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)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3149.8Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #7C[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](O)[C@H](O[Si](C)(C)C)C13090.4Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #8C[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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13070.2Semi standard non polar33892256
5-Caffeoylquinic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)[C@@]1(O)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)C13082.6Semi standard non polar33892256
5-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](O)[C@H](O[Si](C)(C)C)C13109.4Semi standard non polar33892256
5-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)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13116.3Semi standard non polar33892256
5-Caffeoylquinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)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)C13120.1Semi standard non polar33892256
5-Caffeoylquinic acid,5TMS,isomer #4C[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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3176.9Semi standard non polar33892256
5-Caffeoylquinic acid,5TMS,isomer #5C[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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13114.9Semi standard non polar33892256
5-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[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13105.3Semi standard non polar33892256
5-Caffeoylquinic acid,6TMS,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](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C13164.3Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #1CC(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]2O)=CC=C1O3476.6Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #2CC(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]2O)C=C1O3471.9Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13503.0Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #4CC(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]1O3470.3Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13483.5Semi standard non polar33892256
5-Caffeoylquinic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13493.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #1CC(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]2O)=CC=C1O3649.1Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13642.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #11CC(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]1O3630.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C13638.4Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #13CC(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](O)[C@H](O[Si](C)(C)C(C)(C)C)C13600.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #14CC(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]1O[Si](C)(C)C(C)(C)C3647.3Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13597.3Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13634.9Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #3CC(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]2O)=CC=C1O3662.2Semi standard non polar33892256
5-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)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3651.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #5CC(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]2O)C=C1O[Si](C)(C)C(C)(C)C3674.5Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #6CC(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]2O)C=C1O3641.8Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13631.4Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #8CC(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]2O)C=C1O3654.6Semi standard non polar33892256
5-Caffeoylquinic acid,2TBDMS,isomer #9CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O3643.4Semi standard non polar33892256
5-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](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13784.8Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #10CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3829.8Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)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)C13787.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #12CC(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]2O)C=C1O3828.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #13CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O3840.9Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #14CC(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](O)[C@H](O[Si](C)(C)C(C)(C)C)C13794.1Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13788.6Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #16CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O3824.7Semi standard non polar33892256
5-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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C13765.3Semi standard non polar33892256
5-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](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C13768.4Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #19CC(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]1O[Si](C)(C)C(C)(C)C3801.3Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #2CC(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]2O)=CC=C1O3836.6Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #20CC(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](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C13745.5Semi standard non polar33892256
5-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)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O3848.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #4CC(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]2O)C=C1O[Si](C)(C)C(C)(C)C3814.0Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #5CC(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](O)[C@H](O[Si](C)(C)C(C)(C)C)C13790.8Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13787.2Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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)C13793.2Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #8CC(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]2O[Si](C)(C)C(C)(C)C)=CC=C1O3837.5Semi standard non polar33892256
5-Caffeoylquinic acid,3TBDMS,isomer #9CC(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]2O)C=C1O[Si](C)(C)C(C)(C)C3845.4Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,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[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C13972.2Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #10CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4007.8Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #11CC(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[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C13973.0Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)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)C13974.1Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #13CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O4012.7Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #14CC(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](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C13953.6Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #15CC(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](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C13922.7Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)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)C13977.5Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)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)C13967.6Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #4CC(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]2O[Si](C)(C)C(C)(C)C)=CC=C1O4017.3Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #5CC(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]2O)C=C1O[Si](C)(C)C(C)(C)C4009.0Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #6CC(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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4020.0Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #7CC(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[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C13968.3Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,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[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C13958.7Semi standard non polar33892256
5-Caffeoylquinic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)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[Si](C)(C)C(C)(C)C)=C2)C13972.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Caffeoylquinic acid GC-MS (6 TMS)splash10-0a4i-2779000000-05b2fc59f56f790499682014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 50V, Negative-QTOFsplash10-000l-0900000000-5ab6455873264462bceb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOFsplash10-000f-0900000000-cda19179fe6c6b526bab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOFsplash10-002f-0901000000-893cb76037debb93b2ad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 30V, Negative-QTOFsplash10-002f-0900000000-ca261c56261936391ff52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOFsplash10-0udi-0109000000-5de1931e7418f0c537ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 50V, Positive-QTOFsplash10-03dr-0900000000-de7078adddab10dc09ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOFsplash10-03di-0900000000-105a6e539cf0d57bb2562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-1b705a6715ed1c6c3c4e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOFsplash10-03di-0900000000-8c0991eea696d59be2f62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Caffeoylquinic acid 30V, Positive-QTOFsplash10-03di-0900000000-06335c33e4d64583bd462021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOFsplash10-0a4i-0918000000-3ee17b66f5461b5349a22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOFsplash10-03g3-0902000000-adb0080c9976132686562016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOFsplash10-004j-1900000000-837dabfad864902782242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOFsplash10-0zfu-0519000000-d321b79970ee8839fc242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOFsplash10-06vm-1922000000-410b2ca167dfdb9d0a542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOFsplash10-0002-0900000000-090aec697972e64791aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOFsplash10-0udl-0907000000-7552557c59dc3f71d17e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOFsplash10-0f76-0912000000-2007c2339d38311de1462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOFsplash10-000l-2901000000-8f60dc3d397918e40c712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOFsplash10-0a4i-0905000000-558b49c195cd84c2bb622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-a3bfaab2ee36f5805f062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOFsplash10-02ib-2900000000-d93b9afe7d5384280f4d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020490
KNApSAcK IDC00030807
Chemspider ID4444237
KEGG Compound IDC17147
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCaffeoylquinic acid
METLIN IDNot Available
PubChem Compound5280633
PDB IDNot Available
ChEBI ID16384
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1304761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available