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2D Structure
Also known as: 134-01-0, Peonidin (chloride), 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride, Ygm-6 (chloride), 3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride, Chebi:75033
Molecular Formula
C16H13ClO6
Molecular Weight
336.72  g/mol
InChI Key
OGBSHLKSHNAPEW-UHFFFAOYSA-N
FDA UNII
D0O766G47B

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;chloride
2.1.2 InChI
InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H
2.1.3 InChI Key
OGBSHLKSHNAPEW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
2.2 Other Identifiers
2.2.1 UNII
D0O766G47B
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Peonidin

2.3.2 Depositor-Supplied Synonyms

1. 134-01-0

2. Peonidin (chloride)

3. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium Chloride

4. Ygm-6 (chloride)

5. 3,4',5,7-tetrahydroxy-3'-methoxyflavylium Chloride

6. Chebi:75033

7. D0o766g47b

8. 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;chloride

9. Unii-d0o766g47b

10. Einecs 205-125-6

11. Peonidin [mi]

12. 3,4',5,7-tetrahydroxy-3'-methoxy-2-phenylbenzopyrylium Chloride

13. Schembl20016

14. Chembl589665

15. Hy-n2459

16. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium Chloride

17. Mfcd00017587

18. Db-042213

19. Cs-0022689

20. Ft-0631776

21. C08726

22. A806715

23. J-006465

24. Q55761740

25. 2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3,5,7-triol Chloride

26. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium Chloride

27. 1-benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, Chloride

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 336.72 g/mol
Molecular Formula C16H13ClO6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass336.0400658 g/mol
Monoisotopic Mass336.0400658 g/mol
Topological Polar Surface Area91.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity378
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2