5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronide

Identification

PhytoHub ID
PHUB001748
Name
5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.379
Monoisotopic Mass
416.131861593
Chemical Formula
C18H24O11
IUPAC Name
6-[4-(4-carboxy-2-hydroxybutyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
WOBDOUCWWPCYBL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26)
SMILES
COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.05e+00 g/l
LogS (ALOGPS)
-2.01
LogP (ALOGPS)
-0.68
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
9
Polar Surface Area
183.20999999999998
Refractivity
93.29399999999998
Polarizability
40.40677546051533
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.7416207765877205
pKa (strongest acidic)
3.0674226360895913
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronideraturineC18H24O11416.131861593 Publications
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