Malvidin-3-O-β-D-(6"-acetylglucoside)

Malvidin-3-O-β-D-(6"-acetylglucoside)
Compound Structure:
Synonyms: malvidin 3-O-(6-O-acetyl-beta-D-glucoside); Malvidin 3-(6''-acetylglucoside); 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside
Compound ID: NMPC-1225
PubChem ID:

72193646
Molecular Formula: C25H27O13+
Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O
InChIKey: WGYWEDJQQFKGID-FGBFUVBKSA-O
About the compound:

Malvidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It is functionally related to a malvidin.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

535.5 g/mol

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

12

Rotatable Bond Count

8

Exact Mass

535.14516591 g/mol

Monoisotopic Mass

535.14516591 g/mol

Topological Polar Surface Area

186Ų

Heavy Atom Count

38

Formal Charge

1

Complexity

770

Isotope Atom Count

0

Defined Atom Stereocenter Count

5

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                        
Source Species: Carissa edulis
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