metabolite

Showing entry for Dihydrocaffeic acid-4'-sulfate

Identification

PhytoHub ID
PHUB001206
Name
Dihydrocaffeic acid-4'-sulfate
Systematic Name
3-(3'-hydroxyphenyl)propanoic acid-4'-sulfate
Synonyms
  • 3-(3-hydroxyphenyl)propanoic acid-4-sulfate
  • 3-(3'-Hydroxyphenyl)propionic acid-4'-O-sulfate
  • dihydrocaffeic acid-4-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
Similar Structures

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
121.13000000000001
Refractivity
55.92020000000001
Polarizability
23.161382803758475
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.419566030754996
pKa (strongest acidic)
-2.283415431812133
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Dihydrocaffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic 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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Dihydrocaffeic acid Dihydrocaffeic acid-4'-sulfateraturineNot AvailableC9H10O7S262.014723836 Publications
Back