metabolite

Showing entry for Dihydroisoferulic acid

Identification

PhytoHub ID
PHUB001433
Name
Dihydroisoferulic acid
Synonyms
  • 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid
CAS Number
Not Available
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
ZVIJTQFTLXXGJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
SMILES
COC1=CC=C(CCC(O)=O)C=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.33e+00 g/l
LogS (ALOGPS)
-2.17
LogP (ALOGPS)
1.04
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.76
Refractivity
50.410700000000006
Polarizability
19.84722469876434
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.890869696049996
pKa (strongest acidic)
3.952397858159392
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
HesperetinSweet orangeFruit, CitrusShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydroisoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperetin Dihydroisoferulic acidhumanplasma, urineC10H12O4196.073558866 Publications
Orange flavanones Dihydroisoferulic acidhumanurineC10H12O4196.073558866 Publications
Caffeic acid Dihydroisoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperidin Dihydroisoferulic acidin vitro (human)Not AvailableC10H12O4196.073558866 Publications
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