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Chemical structure of Herbacetin 3,8-O-diglucoside

GC71870

Herbacetin 3,8-O-diglucoside

Also known as 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Herbacetin 3,8-O-diglucoside (Herbacetin di-glucoside) is a flavonol compound that can be found in flax seeds

ChemicalCAS99224-12-1MW626.52FormulaC27H30O17
CAS number
99224-12-1
Molecular weight
626.52
Formula
C27H30O17
Solubility
DMSO ： ≥ 125 mg/mL (199·51 mM)
InChIKey
VMOKZQAQPBUNRW-PXJYGDGDSA-N
Catalogue number
GC71870
Brand
GLPBIO
Computed properties PubChem CID 5491604 · XLogP -1.4 · TPSA 286 Ų · H-bond donors 11
XLogP
-1.4
TPSA
286 Ų
H-bond donors
11
H-bond acceptors
17
Rotatable bonds
7
Heavy atoms
44

SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Computed descriptors from PubChem (CID 5491604), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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