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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2022-03-07 03:17:34 UTC
HMDB IDHMDB0059651
Secondary Accession Numbers
  • HMDB59651
Metabolite Identification
Common Name2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
Description2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate, also known as 2-protocatechuoyl phloroglucinolcarboxylate or 2,4Dioh-6(2,4Diohbenacid)benzacid, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate is part of the Flavonoid metabolism pathway. 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563865960
Synonyms
ValueSource
2,4DIOH-6(2,4Diohbenacid)benzacidChEBI
2-Protocatechuoyl phloroglucinolcarboxylateChEBI
2PCPGCAChEBI
2-Protocatechuoyl phloroglucinolcarboxylic acidGenerator
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acidGenerator
2-ProtocatechoylphloroglucinolcarboxylateHMDB
2-Protocatechoylphloroglucinolcarboxylic acidHMDB
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoateChEBI
Chemical FormulaC14H10O8
Average Molecular Weight306.2244
Monoisotopic Molecular Weight306.037567296
IUPAC Name2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid
Traditional Name2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)
InChI KeyGRXIELRCPYIEQI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Hydroxybenzoic acid
  • Phenol ester
  • Salicylic acid or derivatives
  • Salicylic acid
  • Benzoate ester
  • Benzoic acid
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Resorcinol
  • Catechol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility0.23 g/LALOGPS
logP2.47ALOGPS
logP2.73ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.45ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.04 m³·mol⁻¹ChemAxon
Polarizability27.89 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
DarkChem[M+H]+170.25731661259
DarkChem[M-H]-167.00631661259
DeepCCS[M+H]+170.73830932474
DeepCCS[M-H]-168.3830932474
DeepCCS[M-2H]-202.17530932474
DeepCCS[M+Na]+177.40330932474
AllCCS[M+H]+167.232859911
AllCCS[M+H-H2O]+163.832859911
AllCCS[M+NH4]+170.332859911
AllCCS[M+Na]+171.232859911
AllCCS[M-H]-164.532859911
AllCCS[M+Na-2H]-164.032859911
AllCCS[M+HCOO]-163.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoateOC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC(O)=C(O)C=C14489.8Standard polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoateOC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC(O)=C(O)C=C12852.6Standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoateOC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC(O)=C(O)C=C12871.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O)C(O)=C13077.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC(OC(=O)C2=CC=C(O)C(O)=C2)=C1C(=O)O2966.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O)C(O)=C2)=C12959.1Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)=CC=C1O2930.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)C=C1O2963.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O)=C2)C=C(O)C=C1O[Si](C)(C)C2991.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)C=C1O[Si](C)(C)C2859.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC(=O)C1=CC=C(O)C(O)=C12954.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C12928.2Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #4C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C12926.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #5C[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O)C(O)=C2)=C(C(=O)O)C(O[Si](C)(C)C)=C12890.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O)C=C1O2881.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O)=CC=C1O2880.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C12882.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C12871.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C(O)C=C1O[Si](C)(C)C2857.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C12849.6Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C(O)C=C1O[Si](C)(C)C2853.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O)=C2)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C2873.5Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #4C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C12891.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C12876.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #6C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12842.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #7C[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C(C(=O)O)C(O[Si](C)(C)C)=C12868.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #8C[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C(C(=O)O)C(O[Si](C)(C)C)=C12854.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O)C=C1O[Si](C)(C)C2858.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C(O)C=C1O[Si](C)(C)C2848.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TMS,isomer #2C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C2935.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C2917.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TMS,isomer #4C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12898.1Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TMS,isomer #5C[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C(C(=O)O)C(O[Si](C)(C)C)=C12888.5Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C2963.5Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O)C(O)=C13364.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC(=O)C2=CC=C(O)C(O)=C2)=C1C(=O)O3285.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O)C(O)=C2)=C13308.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)=CC=C1O3297.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)C=C1O3328.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O)=C2)C=C(O)C=C1O[Si](C)(C)C(C)(C)C3545.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O)=C2C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3454.1Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC(=O)C1=CC=C(O)C(O)=C13502.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13493.6Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13475.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O)C(O)=C2)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13477.3Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O)C=C1O3488.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O)=CC=C1O3461.9Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C13524.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C13492.2Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C(O)C=C1O[Si](C)(C)C(C)(C)C3642.5Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C13688.1Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C(O)C=C1O[Si](C)(C)C(C)(C)C3618.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O)=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3601.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C13667.6Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C13638.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13578.4Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13737.7Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13713.6Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3635.8Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C(O)C=C1O[Si](C)(C)C(C)(C)C3736.6Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3830.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3813.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13779.9Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13887.0Semi standard non polar33892256
2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(OC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3968.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-f063a50e2100260c680c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate GC-MS (5 TMS) - 70eV, Positivesplash10-001i-0090011000-57d471b57e310ee506762017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 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 - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 10V, Positive-QTOFsplash10-052r-0596000000-47902ef3296c1477004b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 20V, Positive-QTOFsplash10-000i-0961000000-40a68d3f3894906dba7a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 40V, Positive-QTOFsplash10-0019-5910000000-8ede257c8c7d14f1a8912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 10V, Negative-QTOFsplash10-08fr-0194000000-f4af9d9f87266faff0422015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 20V, Negative-QTOFsplash10-03di-0290000000-38a97201178b58d10cd52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 40V, Negative-QTOFsplash10-06a0-3920000000-6ab6758b580e79a6a45d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 10V, Positive-QTOFsplash10-000i-0692000000-5556817bba47ece0212f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 20V, Positive-QTOFsplash10-000i-0950000000-c9c6bed2b1d180ffeb222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 40V, Positive-QTOFsplash10-0f79-3930000000-ff1140404484c2ffa85f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 10V, Negative-QTOFsplash10-0fb9-0900000000-95ab0e687e19e8f7f0c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 20V, Negative-QTOFsplash10-07gi-0970000000-2eaec82c823970bda7252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate 40V, Negative-QTOFsplash10-0fbc-3930000000-658b94bc5d3ab0cd21a82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC04524
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440370
PDB IDNot Available
ChEBI ID16068
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 ReferencesNot Available

Enzymes

General function:
Not Available
Specific function:
Possible transcriptional coregulator. May contribute to the regulation of cellular processes via its interaction with BCL3. May be required for efficient terminal myeloid maturation of hematopoietic cells. May play a role in the regulation of cell migration. May promote apoptosis when overexpressed. Has quercetin 2,3-dioxygenase activity (in vitro).
Gene Name:
PIR
Uniprot ID:
O00625
Molecular weight:
32113.195
Reactions
Quercetin + Oxygen → 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate + CO + Hydrogen Iondetails