Identification

PhytoHub ID
PHUB001206
Name
Dihydrocaffeic acid-4'-sulfate
Synonyms
  • 3-(3'-Hydroxyphenyl)propionic acid-4'-O-sulfate
CAS Number
Not Available
Average Mass
262.23
Monoisotopic Mass
262.014723836
Chemical Formula
C9H10O7S
IUPAC Name
3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
WEPNMLSXEATIJK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
SMILES
OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.83e+00 g/l
LogS (ALOGPS)
-2.16
LogP (ALOGPS)
-0.59
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
121.13
Refractivity
55.92020000000001
Polarizability
23.254502128235778
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.419566030754997
pKa (strongest acidic)
-2.2834154318121334
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Dihydrocaffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Dihydrocaffeic acidBlueberryFruit, BerriesShow
Dihydrocaffeic acidBroccoliVegetables, CabbagesShow
Dihydrocaffeic acidCiderBeverages, AlcoholicShow
Dihydrocaffeic acidCoffeeCoffee and coffee productsShow
Dihydrocaffeic acidCommon wheatCereals and cereal productsShow
Dihydrocaffeic acidCornCereals and cereal productsShow
Dihydrocaffeic acidGrapesFruit, BerriesShow
Dihydrocaffeic acidLemonFruit, CitrusShow
Dihydrocaffeic acidLettuceVegetables, Leaf vegetablesShow
Dihydrocaffeic acidLimeFruit, CitrusShow
Dihydrocaffeic acidOlive, blackFruit, Drupes PublicationsShow
Dihydrocaffeic acidOlive, greenFruit, Drupes PublicationsShow
Dihydrocaffeic acidSpinachVegetables, Leaf vegetablesShow
Dihydrocaffeic acidWheat breadCereals and cereal productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Dihydrocaffeic acid Dihydrocaffeic acid-4'-sulfateraturine Publications
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