metabolite

Showing entry for 3,4-Dimethoxybenzoic acid

Identification

PhytoHub ID
PHUB001218
Name
3,4-Dimethoxybenzoic acid
Synonyms
  • Veratric acid
CAS Number
93-07-2
Average Mass
182.1733
Monoisotopic Mass
182.057908808
Chemical Formula
C9H10O4
IUPAC Name
veratric acid
InChI Key
DAUAQNGYDSHRET-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
SMILES
COC1=C(OC)C=C(C=C1)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.64e+00 g/l
LogS (ALOGPS)
-2.04
LogP (ALOGPS)
1.52
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
55.760000000000005
Refractivity
46.2406
Polarizability
17.918655543856794
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.607325586072669
pKa (strongest acidic)
4.142664045876819
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Ferulic acidAmerican cranberryFruit, Berries PublicationsShow
Ferulic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidBeerBeverages, Alcoholic PublicationsShow
Ferulic acidBilberryFruit, Berries PublicationsShow
Ferulic acidBlack mulberryFruit, Berries PublicationsShow
Ferulic acidBlackberryFruit, Berries PublicationsShow
Ferulic acidBlueberryFruit, Berries PublicationsShow
Ferulic acidBroccoliVegetables, Cabbages PublicationsShow
Ferulic acidCocoa beanCocoa and cocoa products PublicationsShow
Ferulic acidCoffeeCoffee and coffee products PublicationsShow
Ferulic acidCommon beanPulses and beans PublicationsShow
Ferulic acidCommon walnutNuts PublicationsShow
Ferulic acidCommon wheatCereals and cereal products PublicationsShow
Ferulic acidCornCereals and cereal products PublicationsShow
Ferulic acidDateFruit, Other fruits PublicationsShow
Ferulic acidEggplantVegetables, Fruit vegetables PublicationsShow
Ferulic acidEuropean cranberryFruit, Berries PublicationsShow
Ferulic acidFennelHerbs and Spices PublicationsShow
Ferulic acidGrapefruitFruit, Citrus PublicationsShow
Ferulic acidHard wheatCereals and cereal products PublicationsShow
Ferulic acidOlive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, greenFruit, Drupes PublicationsShow
Ferulic acidOrange juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidRapeseedOilseed crops PublicationsShow
Ferulic acidRed raspberryFruit, Berries PublicationsShow
Ferulic acidRiceCereals and cereal products PublicationsShow
Ferulic acidRosemaryHerbs and Spices PublicationsShow
Ferulic acidRye breadCereals and cereal products PublicationsShow
Ferulic acidSpinachVegetables, Leaf vegetables PublicationsShow
Ferulic acidStrawberryFruit, Berries PublicationsShow
Ferulic acidSweet orangeFruit, Citrus PublicationsShow
Ferulic acidTarragonHerbs and Spices PublicationsShow
Ferulic acidTomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidWhite wineBeverages, Alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ferulic acid 3,4-Dimethoxybenzoic acidhumanplasma, urineC9H10O4182.057908808 Publications
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