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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:57 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034588
Secondary Accession Numbers
  • HMDB34588
Metabolite Identification
Common NameButyl 3-O-caffeoylquinate
DescriptionButyl 3-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. Butyl 3-O-caffeoylquinate has been detected, but not quantified in, fruits. This could make butyl 3-O-caffeoylquinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butyl 3-O-caffeoylquinate.
Structure
Thumb
Synonyms
ValueSource
Butyl 3-O-caffeoylquinic acidGenerator
Butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acidHMDB
Chemical FormulaC20H26O9
Average Molecular Weight410.415
Monoisotopic Molecular Weight410.15768243
IUPAC Namebutyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
Traditional Namebutyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
CAS Registry Number132741-56-1
SMILES
CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-
InChI KeyVNLREARKISTOAD-ALCCZGGFSA-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
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP1ALOGPS
logP1.2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.88 m³·mol⁻¹ChemAxon
Polarizability41.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+202.66930932474
DeepCCS[M-H]-200.31130932474
DeepCCS[M-2H]-233.730932474
DeepCCS[M+Na]+208.92930932474
AllCCS[M+H]+195.832859911
AllCCS[M+H-H2O]+193.632859911
AllCCS[M+NH4]+197.932859911
AllCCS[M+Na]+198.532859911
AllCCS[M-H]-191.632859911
AllCCS[M+Na-2H]-192.432859911
AllCCS[M+HCOO]-193.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl 3-O-caffeoylquinateCCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C15110.5Standard polar33892256
Butyl 3-O-caffeoylquinateCCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C13408.7Standard non polar33892256
Butyl 3-O-caffeoylquinateCCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C13494.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Butyl 3-O-caffeoylquinate,1TMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13575.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #2CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13482.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #3CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13511.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #4CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13498.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TMS,isomer #5CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13500.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C13466.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #10CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13431.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13481.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13416.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13431.5Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #5CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C13371.0Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #6CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13379.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #7CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13456.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #8CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13374.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TMS,isomer #9CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13382.1Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C13335.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #10CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13353.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13367.8Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13408.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C13339.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #5CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C13367.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #6CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13397.5Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #7CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13351.0Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #8CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13302.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TMS,isomer #9CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13322.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C13363.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13289.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13313.4Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C13355.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TMS,isomer #5CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13303.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,5TMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C13350.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13812.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #2CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13746.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #3CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13774.0Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #4CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13781.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,1TBDMS,isomer #5CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13783.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13894.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #10CCCCOC(=O)C1(O)CC(O)C(O)C(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)C13950.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C13909.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13934.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13929.5Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #5CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13871.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #6CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C13864.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #7CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C13867.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #8CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C13897.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,2TBDMS,isomer #9CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C13891.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C14062.5Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #10CCCCOC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(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)C14043.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C14060.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14016.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C14054.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #5CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C14051.7Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #6CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(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)C14085.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #7CCCCOC(=O)C1(O)CC(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(O)C(O[Si](C)(C)C(C)(C)C)C14037.0Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #8CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14029.0Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,3TBDMS,isomer #9CCCCOC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14024.6Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #1CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(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(O)C(O[Si](C)(C)C(C)(C)C)C14225.2Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #2CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14208.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #3CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14210.9Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #4CCCCOC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(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)C14207.3Semi standard non polar33892256
Butyl 3-O-caffeoylquinate,4TBDMS,isomer #5CCCCOC(=O)C1(O)CC(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(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C14179.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7219000000-690c22dc6ee5ec407cc02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate GC-MS (4 TMS) - 70eV, Positivesplash10-000t-5204097000-325471ef4f9ea9d27e4d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 3-O-caffeoylquinate 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 - Butyl 3-O-caffeoylquinate 10V, Positive-QTOFsplash10-03di-4987700000-4c3f0400b88b886b27cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Positive-QTOFsplash10-0bt9-7933000000-290741306b8d2cee65b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Positive-QTOFsplash10-0a6s-3910000000-4e33f01809d7c9cee0282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Negative-QTOFsplash10-0a4i-3758900000-e1c57a5b349a13da717c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Negative-QTOFsplash10-0m99-1934000000-2fda20bb1fd2b0ca48b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Negative-QTOFsplash10-01ot-1900000000-5114145a9cf879274e822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Positive-QTOFsplash10-03di-2338900000-c9e19d81ae124ce4677f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Positive-QTOFsplash10-03ec-2914000000-5d853dcee5749b930b2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Positive-QTOFsplash10-01pa-0900000000-82ddcaed709cb85494942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 10V, Negative-QTOFsplash10-0a71-0488900000-31de27a91bac604b080c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 20V, Negative-QTOFsplash10-00bj-0974100000-9d09677ec978fa3c71572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-O-caffeoylquinate 40V, Negative-QTOFsplash10-007c-8932000000-88b4d46134a728bf9b562021-09-25Wishart 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 IDFDB013104
KNApSAcK IDNot Available
Chemspider ID35013744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751587
PDB IDNot Available
ChEBI ID168635
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .