Identification

PhytoHub ID
PHUB001751
Name
5-(Phenyl)-gamma-valerolactone-3'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
271.26
Monoisotopic Mass
271.028182828
Chemical Formula
C11H11O6S
IUPAC Name
3-[(5-oxooxolan-2-yl)methyl]phenyl sulfate
InChI Key
DPRDYFJWDRNYAZ-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1
SMILES
[O-]S(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.66e-01 g/l
LogS (ALOGPS)
-2.79
LogP (ALOGPS)
0.83
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
92.72999999999999
Refractivity
60.196900000000014
Polarizability
24.77917095779143
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-7.043280594324714
pKa (strongest acidic)
-1.9812497991221525
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(Phenyl)-gamma-valerolactone-3'-sulfateraturineC11H11O6S271.028182828 Publications
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