Identification

PhytoHub ID
PHUB001750
Name
5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
289.28
Monoisotopic Mass
289.038747513
Chemical Formula
C11H13O7S
IUPAC Name
3-(4-carboxy-2-hydroxybutyl)phenyl sulfate
InChI Key
DMBFBGLRQKIWGT-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/p-1
SMILES
OC(CCC(O)=O)CC1=CC=CC(OS([O-])(=O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.43e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
0.43
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
123.96000000000001
Refractivity
63.6891
Polarizability
26.55186272230522
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-2.7537311905121236
pKa (strongest acidic)
-1.826559620626747
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfateraturineC11H13O7S289.038747513 Publications
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