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
6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
MZJSKSYVZZIYPF-VMEILSNUSA-N
InChI Identifier
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/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(OC1OC(C(O)C(O)C1O)C(O)=O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
2.28e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
0.27
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.6
Refractivity
110.49380000000001
Polarizability
46.017987862545205
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2924113758207856
pKa (strongest acidic)
2.843922042199331
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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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