metabolite

Showing entry for 3-(3',4'-Dihydroxyphenyl)propionic acid

Identification

PhytoHub ID
PHUB001046
Name
3-(3',4'-Dihydroxyphenyl)propionic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.1733
Monoisotopic Mass
182.057908808
Chemical Formula
C9H10O4
IUPAC Name
dihydrocaffeic acid
InChI Key
DZAUWHJDUNRCTF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
SMILES
OC(=O)CCC1=CC=C(O)C(O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.62e+00 g/l
LogS (ALOGPS)
-1.84
LogP (ALOGPS)
1.04
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
45.9284
Polarizability
17.848789876051526
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.28908665826041
pKa (strongest acidic)
3.8379150142223004
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor
Procyanidin dimer B2PolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa productsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3-(3',4'-Dihydroxyphenyl)propionic acidin vitro (human)Not AvailableC9H10O4182.057908808 Publications
Procyanidin dimer B2 3-(3',4'-Dihydroxyphenyl)propionic acidin vitro (human)Not AvailableC9H10O4182.057908808 Publications
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