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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:33:37 UTC
Update Date2022-03-07 02:57:06 UTC
HMDB IDHMDB0041641
Secondary Accession Numbers
  • HMDB41641
Metabolite Identification
Common Name1,5-Diferuloylquinic acid
Description1,5-Diferuloylquinic acid 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 1,5-Diferuloylquinic acid.
Structure
Thumb
Synonyms
ValueSource
1,5-DiferuloylquinateGenerator
(1R,3R,4S,5R)-3,4-Dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylateHMDB
Chemical FormulaC27H28O12
Average Molecular Weight544.504
Monoisotopic Molecular Weight544.15807636
IUPAC Name(1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid
Traditional Name(1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O
InChI Identifier
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1
InChI KeyYSOVEZGZSWEECD-HPMQQOSDSA-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
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Methoxyphenol
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Styrene
  • Methoxybenzene
  • Cyclohexanol
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Ether
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 Solubility0.058 g/LALOGPS
logP2.71ALOGPS
logP2.45ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity135.73 m³·mol⁻¹ChemAxon
Polarizability54.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+212.41930932474
DeepCCS[M-H]-210.59430932474
DeepCCS[M-2H]-244.03630932474
DeepCCS[M+Na]+218.03830932474
AllCCS[M+H]+225.132859911
AllCCS[M+H-H2O]+223.632859911
AllCCS[M+NH4]+226.432859911
AllCCS[M+Na]+226.832859911
AllCCS[M-H]-218.432859911
AllCCS[M+Na-2H]-219.932859911
AllCCS[M+HCOO]-221.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-Diferuloylquinic acidCOC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O7830.3Standard polar33892256
1,5-Diferuloylquinic acidCOC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O4443.7Standard non polar33892256
1,5-Diferuloylquinic acidCOC1=CC(\C=C\C(=O)O[C@@]2(C[C@@H](O)[C@H](O)[C@@H](C2)OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O4953.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,5-Diferuloylquinic acid,1TMS,isomer #1COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4660.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4678.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TMS,isomer #3COC1=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(OC)=C3)C2)=CC=C1O4735.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TMS,isomer #4COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O4641.2Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TMS,isomer #5COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O4735.6Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #1COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4606.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #10COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O4561.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4502.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #3COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4573.2Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #4COC1=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(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O4606.4Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #5COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4624.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #6COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4512.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #7COC1=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(OC)=C3)C2)=CC=C1O4624.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #8COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C2)=CC=C1O4561.0Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TMS,isomer #9COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C4650.1Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #1COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O4462.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #10COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C4508.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4531.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #3COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C4570.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #4COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4398.4Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #5COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O4462.6Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #6COC1=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(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O4531.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #7COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O4476.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #8COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4591.2Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TMS,isomer #9COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)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(OC)=C3)C2)=CC=C1O4476.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,4TMS,isomer #1COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O4395.8Semi standard non polar33892256
1,5-Diferuloylquinic acid,4TMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C4430.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,4TMS,isomer #3COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4517.1Semi standard non polar33892256
1,5-Diferuloylquinic acid,4TMS,isomer #4COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O4395.0Semi standard non polar33892256
1,5-Diferuloylquinic acid,4TMS,isomer #5COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(OC)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4444.6Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #1COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O4934.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O4948.0Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #3COC1=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(OC)=C3)C2)=CC=C1O4985.3Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #4COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O4939.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,1TBDMS,isomer #5COC1=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(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O4985.3Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #1COC1=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(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O5124.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #10COC1=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(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O5102.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #2COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O5069.3Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #3COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=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=C1O5102.2Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #4COC1=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)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O5124.4Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #5COC1=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(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5135.3Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #6COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5085.5Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #7COC1=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[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O5135.1Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #8COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)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(OC)=C3)C2)=CC=C1O5101.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,2TBDMS,isomer #9COC1=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(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5142.2Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #1COC1=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(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O5217.3Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #10COC1=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(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5257.9Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #2COC1=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(OC)=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=C1O5260.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #3COC1=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(OC)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C5285.1Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #4COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5199.0Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #5COC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O5217.1Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #6COC1=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)(C)C)C(OC)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O5260.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #7COC1=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(OC)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O5227.7Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #8COC1=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(OC)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5301.4Semi standard non polar33892256
1,5-Diferuloylquinic acid,3TBDMS,isomer #9COC1=CC(/C=C/C(=O)O[C@]2(C(=O)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/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C2)=CC=C1O5227.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9483010000-565df63fd950e713e7972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3943205000-ff4b9d46d648a372a0d02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS ("1,5-Diferuloylquinic acid,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Diferuloylquinic acid GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Positive-QTOFsplash10-0fba-0607090000-9b0761d84d8ac7a2403a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOFsplash10-0fvr-0907130000-505d37436291fc64e44d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOFsplash10-004u-0902100000-eab074def7f0eaac9f332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOFsplash10-00kf-0317490000-0985c82e8c51b9f262042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOFsplash10-00tg-0719430000-3cca78bda6586ca0f9ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOFsplash10-0096-0914000000-aa716a9f58e2a0297bf02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Positive-QTOFsplash10-004j-0902160000-3017abdaa14326b099052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Positive-QTOFsplash10-002b-0900010000-dc40d2e292574d7e44372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Positive-QTOFsplash10-002k-1900100000-4f49d86a235bd9d2f1092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 10V, Negative-QTOFsplash10-004i-0900020000-a83e5c1ea67d7ad912f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 20V, Negative-QTOFsplash10-001i-0904110000-a82c365f6122946c65622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Diferuloylquinic acid 40V, Negative-QTOFsplash10-001i-0901000000-c9c6b215956ca823e4182021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB029796
KNApSAcK IDNot Available
Chemspider ID30777583
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753172
PDB IDNot Available
ChEBI IDNot Available
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]