1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol

2.1.2 InChI

InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1

2.1.3 InChI Key

KZMACGJDUUWFCH-UHFFFAOYSA-O

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium

2. Malvidin Chloride

2.2.2 Depositor-Supplied Synonyms

1. 10463-84-0

2. Chebi:6674

3. 3',5'-dimethoxy-3,4',5,7-tetrahydroxyflavylium Acid Anion

4. Brn 1691742

5. .malvidin

6. Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, Acid Anion

7. Schembl21739

8. Chembl255753

9. Dtxsid30146622

10. 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol

11. Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, Acid Anion

12. Bdbm50347138

13. Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-

14. Lmpk12010004

15. C08716

16. 3,4',5,7-tetrahydroxy-3',5'-dimethoxyflavylium

17. Q137220

18. 3 4' 5 7-tetrahydroxy-3' 5'-dimethoxyflavylium Chloride

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₅O₇+
Molecular Weight	331.30 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	331.08177781 g/mol
Monoisotopic Mass	331.08177781 g/mol
Topological Polar Surface Area	100 Å²
Heavy Atom Count	24
Formal Charge	1
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Malvidin