5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate

Identification

PhytoHub ID
PHUB001755
Name
5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
287.26
Monoisotopic Mass
287.023097448
Chemical Formula
C11H11O7S
IUPAC Name
2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl sulfate
InChI Key
YAXFVDUJDAQPTJ-MRVPVSSYSA-M
InChI Identifier
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/m1/s1
SMILES
OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OS([O-])(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.32e+00 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
0.79
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
112.96000000000001
Refractivity
62.17780000000001
Polarizability
25.396512512041117
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-4.413491424833226
pKa (strongest acidic)
-2.129854723539654
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfateraturineC11H11O7S287.023097448 Publications
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