Identification

PhytoHub ID
PHUB001436
Name
Dihydroferulic acid-4'-sulfate
Synonyms
  • 3-(3-Methoxyphenyl)propionic acid-4'-sulfate
  • Dihydroferulic acid-4-O-sulfate
CAS Number
Not Available
Average Mass
276.263
Monoisotopic Mass
276.030373428
Chemical Formula
C10H12O7S
IUPAC Name
3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
UMCDODPBPQMWQP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.81e-01 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
-0.55
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
110.13000000000001
Refractivity
60.40250000000002
Polarizability
25.16801109001269
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.918530632378046
pKa (strongest acidic)
-2.1818453597103025
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydroferulic acid-4'-sulfatehumanplasmaC10H12O7S276.030373428 Publications
Caffeic acid Dihydroferulic acid-4'-sulfatehumanplasmaC10H12O7S276.030373428 Publications
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