5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone

Identification

PhytoHub ID
PHUB001833
Name
5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
224.21
Monoisotopic Mass
224.068473494
Chemical Formula
C11H12O5
IUPAC Name
5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one
InChI Key
CZVAQLJEUUFQCH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2
SMILES
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.94e+00 g/l
LogS (ALOGPS)
-2.06
LogP (ALOGPS)
1.18
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
86.99000000000001
Refractivity
55.2886
Polarizability
21.64014855580242
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.002982729000778
pKa (strongest acidic)
8.887604081092672
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-Epigallocatechin 3-O-gallatePolyphenolsFlavonoidsFlavanolsShow Precursor
(-)-EpigallocatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epigallocatechin 3-O-gallate 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactonehumanNot AvailableC11H12O5224.068473494 Publications
(-)-Epigallocatechin 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactonehumanNot AvailableC11H12O5224.068473494 Publications
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