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Chemical structure of Myrtillin

GC44263

Myrtillin

Also known as (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Myrtillin (Delphinidin 3-o-glucoside) is a kind of anthocyanin monomer, which is mainly distributed in various plants and can be analyzed qualitatively and quantitatively by high performance liquid chromatography (HPLC) Mass spectrometry (Mass) and nuclear magnetic resonance (NMR)

ChemicalCAS6906-38-3MW500.8FormulaC21H21O12•Cl
CAS number
6906-38-3
Molecular weight
500.8
Formula
C21H21O12•Cl
Solubility
DMF： 1·5 mg/ml,DMSO： 10 mg/ml,PBS (pH 7·2)： 0·2 mg/ml
InChIKey
ZJWIIMLSNZOCBP-BTTVDUMLSA-N
Catalogue number
GC44263
Brand
GLPBIO
Computed properties PubChem CID 165558 · TPSA 202 Ų · H-bond donors 9 · H-bond acceptors 12
TPSA
202 Ų
H-bond donors
9
H-bond acceptors
12
Rotatable bonds
4
Heavy atoms
34

SMILES C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

Computed descriptors from PubChem (CID 165558), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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