Identification

PhytoHub ID
PHUB001896
Name
3'-Methyl-epicatechin-7-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
480.422
Monoisotopic Mass
480.126776213
Chemical Formula
C22H24O12
IUPAC Name
5-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid
InChI Key
PBTOUVHCJWATSX-AAXFYDBHSA-N
InChI Identifier
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)18-13(25)7-10-12(24)5-9(6-14(10)33-18)32-20-17(27)16(26)19(21(28)29)34-22(20)30/h2-6,13,16-20,22-27,30H,7H2,1H3,(H,28,29)/t13-,16?,17?,18-,19?,20?,22?/m1/s1
SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OC1C(O)OC(C(O)C1O)C(O)=O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
2.12e+00 g/l
LogS (ALOGPS)
-2.35
LogP (ALOGPS)
0.26
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.59999999999997
Refractivity
110.4938
Polarizability
46.63209114115405
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.291312165394208
pKa (strongest acidic)
2.8059738833766477
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3'-Methyl-epicatechin-7-O-glucuronidehumanNot AvailableC22H24O12480.126776213 Publications
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