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2D Structure
Also known as: 28500-00-7, Empetrin, Delphinidin galactoside, 5i4811ujhv, 68852-84-6, Delphinidin-3-o-galactoside (chloride)
Molecular Formula
C21H21ClO12
Molecular Weight
500.8  g/mol
InChI Key
ZJWIIMLSNZOCBP-KGDMUXNNSA-N
FDA UNII
5I4811UJHV

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
2.1.2 InChI
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17+,18+,19-,21-;/m1./s1
2.1.3 InChI Key
ZJWIIMLSNZOCBP-KGDMUXNNSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
2.1.5 Isomeric 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-]
2.2 Other Identifiers
2.2.1 UNII
5I4811UJHV
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 28500-00-7

2. Empetrin

3. Delphinidin Galactoside

4. 5i4811ujhv

5. 68852-84-6

6. Delphinidin-3-o-galactoside (chloride)

7. Delphinidin 3-o-beta-d-galactoside Chloride

8. (2s,3r,4s,5r,6r)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

9. Delphinidin-3-o-galactoside Chloride

10. Delphinidin-3-o-galactoside

11. Unii-5i4811ujhv

12. Delphinidin 3-monogalactoside

13. Delphinidin-3-beta-d-galactoside

14. Empetrin Chloride

15. Delphinidin 3-galactoside Chloride

16. Hy-n6606

17. Mfcd05864894

18. Delphinidin3-o-beta-d-galactosidechloride

19. Cs-0034341

20. E88981

21. Delphinidin-3-galactoside Chloride , Hplc Grade

22. Delphinidin 3-o-.beta.-d-galactopyranoside

23. Q27262264

24. Delphinidin 3-o-beta-d-galactoside Chloride, Analytical Standard

25. 1-benzopyrylium, 3-(.beta.-d-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

26. 1-benzopyrylium, 3-(beta-d-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

2.4 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 500.8 g/mol
Molecular Formula C21H21ClO12
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass500.0721538 g/mol
Monoisotopic Mass500.0721538 g/mol
Topological Polar Surface Area202 Ų
Heavy Atom Count34
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2