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Chemical structure of 1,3,6-Tri-O-galloyl-beta-D-glucose

GC35036

1,3,6-Tri-O-galloyl-beta-D-glucose

Also known as [3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

1,3,6-Tri-O-galloyl-beta-D-glucose (1,3,6-Tri-O-galloyl-β-D-glucose) is a phenolic compound in Black Walnut Kernels

ChemicalCAS18483-17-5MW636.47FormulaC27H24O18
CAS number
18483-17-5
Molecular weight
636.47
Formula
C27H24O18
Solubility
DMSO ： 50 mg/mL (78·56 mM; Need ultrasonic)
InChIKey
RNKMOGIPOMVCHO-UHFFFAOYSA-N
Catalogue number
GC35036
Brand
GLPBIO
Computed properties PubChem CID 250395 · XLogP 0.4 · TPSA 311 Ų · H-bond donors 11
XLogP
0.4
TPSA
311 Ų
H-bond donors
11
H-bond acceptors
18
Rotatable bonds
10
Heavy atoms
45

SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O

Computed descriptors from PubChem (CID 250395), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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