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Chemical structure of 3-O-Methylellagic acid

GC61812

3-O-Methylellagic acid

Also known as 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

3-O-Methylellagic acid is a nature product that can be isolated from Myrciaria cauliflora, with anti-inflammatory activity

ChemicalCAS51768-38-8MW316.22FormulaC15H8O8
CAS number
51768-38-8
Molecular weight
316.22
Formula
C15H8O8
InChIKey
FAARLWTXUUQFSN-UHFFFAOYSA-N
Catalogue number
GC61812
Brand
GLPBIO
Computed properties PubChem CID 13915428 · XLogP 1.4 · TPSA 123 Ų · H-bond donors 3
XLogP
1.4
TPSA
123 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
1
Heavy atoms
23

SMILES COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O

Computed descriptors from PubChem (CID 13915428), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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