Identification

PhytoHub ID
PHUB001744
Name
3'-O-Methyl-epicatechin-5-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
482.438
Monoisotopic Mass
482.142426277
Chemical Formula
C22H26O12
IUPAC Name
6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PTFOXKYQGITUSM-NLPCJQENSA-N
InChI Identifier
InChI=1S/C22H26O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h3-6,8,12,16-20,22-28H,2,7H2,1H3,(H,29,30)/t8?,12-,16?,17?,18?,19-,20?,22?/m1/s1
SMILES
COC1=CC(CC=C1O)[C@H]1OC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.70e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
-0.10
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.6
Refractivity
113.9511
Polarizability
46.530504762500655
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2565166273047863
pKa (strongest acidic)
2.9317243174267635
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-epicatechin-5-O-glucuronidehuman ratplasma, urineC22H26O12482.142426277 Publications
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