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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:11 UTC
Update Date2022-03-07 02:52:38 UTC
HMDB IDHMDB0030652
Secondary Accession Numbers
  • HMDB30652
Metabolite Identification
Common Name1-O-Caffeoylquinic acid
Description1-O-Caffeoylquinic acid, also known as 1-O-caffeoylquinate, 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. Based on a literature review very few articles have been published on 1-O-Caffeoylquinic acid.
Structure
Thumb
Synonyms
ValueSource
1-O-CaffeoylquinateGenerator
1-(3,4-Dihydroxycinnamoyl)quinic acidHMDB
1-Caffeoylquinic acidHMDB
1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylateHMDB
Chemical FormulaC16H18O9
Average Molecular Weight354.3087
Monoisotopic Molecular Weight354.095082174
IUPAC Name1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
Traditional Name1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
CAS Registry Number1241-87-8
SMILES
OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2-
InChI KeyGWTUHAXUUFROTF-RQOWECAXSA-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
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point636.19 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility232000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.587 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.38 g/LALOGPS
logP0.18ALOGPS
logP-0.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
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
Polarizability33.36 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]+179.49730932474
DeepCCS[M-H]-177.11230932474
DeepCCS[M-2H]-211.49830932474
DeepCCS[M+Na]+187.66330932474
AllCCS[M+H]+181.032859911
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
1-O-Caffeoylquinic acidOC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O5480.8Standard polar33892256
1-O-Caffeoylquinic acidOC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O3247.6Standard non polar33892256
1-O-Caffeoylquinic acidOC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O3411.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-O-Caffeoylquinic acid,1TMS,isomer #1C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O3402.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TMS,isomer #2C[Si](C)(C)OC1C(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC1O3403.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)=CC=C1O3450.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O3457.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C13430.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)C=C1O3313.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O[Si](C)(C)C3442.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O)C(O)C13376.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)=CC=C1O3318.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C)C13342.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #4C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C)C1O3349.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #5C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O[Si](C)(C)C3370.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)C=C1O3308.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)=CC=C1O3305.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O)C13333.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TMS,isomer #9C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O)C13381.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C)C13161.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #10C[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C)C1O[Si](C)(C)C3327.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #11C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O)C13158.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O)C2)C=C1O[Si](C)(C)C3266.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O)C13177.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #14C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O)C13300.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)C=C1O3198.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O3221.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C3256.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C)C13170.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #6C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)=CC=C1O3206.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #7C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)=CC=C1O3228.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C13230.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13247.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C)C13144.6Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13203.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O)C13168.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C13100.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13106.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O3165.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C3194.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C3204.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C13118.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #8C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13126.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TMS,isomer #9C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)=CC=C1O3179.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C13130.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13142.6Semi standard non polar33892256
1-O-Caffeoylquinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13088.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,5TMS,isomer #4C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C3187.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13106.6Semi standard non polar33892256
1-O-Caffeoylquinic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13141.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O3679.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC1O3675.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)=CC=C1O3728.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O3729.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C13720.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O3846.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O)C2)C=C1O[Si](C)(C)C(C)(C)C3922.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O)C(O)C13896.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O3842.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C13851.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C1O3820.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O)C1O[Si](C)(C)C(C)(C)C3829.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)C=C1O3852.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)=CC=C1O3848.5Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C13828.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O)C13899.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C13941.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3931.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C13946.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2)C=C1O[Si](C)(C)C(C)(C)C3998.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C13936.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C1(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)CC(O)C(O)C(O)C14038.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O3983.2Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O3975.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C3960.9Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C13931.6Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O3966.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O3960.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C13886.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13888.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(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)CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C14072.8Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14012.7Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1(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)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C14084.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C14073.3Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14065.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O4124.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C4107.4Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2(C(=O)O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C4103.6Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C14063.1Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14055.0Semi standard non polar33892256
1-O-Caffeoylquinic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)=CC=C1O4110.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9702000000-ebc50f242cde52b1c6122017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (4 TMS) - 70eV, Positivesplash10-004i-7611039000-d35ccf21487d73faf0ca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-O-Caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Positive-QTOFsplash10-0bti-0908000000-9866ebc23f957673d8b12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Positive-QTOFsplash10-03g0-0902000000-96d0fc9dbc54b68dd5f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Positive-QTOFsplash10-004i-1900000000-07d9e80f514c6eff93782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Negative-QTOFsplash10-0udi-0519000000-0b9567ec172f62ce13f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Negative-QTOFsplash10-00ba-0922000000-3a7418ef1feecced9de12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Negative-QTOFsplash10-01ot-0900000000-cc70fcb57c2fbd8aff342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Positive-QTOFsplash10-0a4i-0419000000-282520a2e6da743e58e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0900000000-27ba18368b15c225c4c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Positive-QTOFsplash10-002k-2900000000-c82499a88340eca011792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 10V, Negative-QTOFsplash10-0udi-0409000000-6a7b4699fd6e6e9c57fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 20V, Negative-QTOFsplash10-000l-0933000000-93fe711f7608484f3b6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-O-Caffeoylquinic acid 40V, Negative-QTOFsplash10-0019-0900000000-2895bc88d1ce61ee0d122021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDNot Available
FooDB IDFDB002560
KNApSAcK IDC00055231
Chemspider ID35013249
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751066
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1417151
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.. .