Identification

PhytoHub ID
PHUB001753
Name
3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
261.22
Monoisotopic Mass
261.007447384
Chemical Formula
C9H9O7S
IUPAC Name
5-(2-carboxyethyl)-2-hydroxyphenyl sulfate
InChI Key
MIMULQQHBAZGER-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)/p-1
SMILES
OC(=O)CCC1=CC=C(O)C(OS([O-])(=O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e+00 g/l
LogS (ALOGPS)
-1.94
LogP (ALOGPS)
0.70
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
123.96
Refractivity
54.798500000000004
Polarizability
22.659426220132644
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-4.413439904857456
pKa (strongest acidic)
-2.2315730809219554
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfateraturineC9H9O7S261.007447384 Publications
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