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Also known as: 6988-81-4, Petunidin 3-glucoside, Petunidin-3-glucoside, Petunidin monoglucoside, Petunidin-3-o-glucoside chloride, Aa9g36jbht

Molecular Formula

C₂₂H₂₃ClO₁₂

Molecular Weight

514.9 g/mol

InChI Key

HBKZHMZCXXQMOX-YATQZQGFSA-N

FDA UNII

AA9G36JBHT

Petunidin 3-O-glucoside is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Petunidin 3-Monoglucoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1

2.1.3 InChI Key

HBKZHMZCXXQMOX-YATQZQGFSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)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

AA9G36JBHT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Anthocyanin Pt3g

2. Petunidin-3-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 6988-81-4

2. Petunidin 3-glucoside

3. Petunidin-3-glucoside

4. Petunidin Monoglucoside

5. Petunidin-3-o-glucoside Chloride

6. Aa9g36jbht

7. Petunidin 3-o-beta-d-glucoside

8. Petunidin 3-o-beta-glucopyranoside Chloride

9. (2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

10. Petunidin-3-glucoside Chloride

11. Petunidin-3-o-glucoside (chloride)

12. Unii-aa9g36jbht

13. Petunidin-3-o-glucoside

14. Petunidin 3-d-glucoside

15. Ex-a4394

16. Hy-n7832

17. Petunidin 3-o- Beta -d-glucoside

18. Glucopyranoside, Petunidin, Beta-d-

19. Mfcd01762898

20. Petunidin 3-glucoside Chloride

21. Flavylium, 3-(beta-d-glucopyranosyloxy)-3',4',5,7-tetrahydroxy-5'-methoxy-, Chloride

22. 1-benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-d-glucopyranosyloxy)-, Chloride

23. Petunidin 3-o-

24. A-glucopyranoside Chloride

25. Cs-0138370

26. Petunidin-3-glucoside Chloride , Hplc Grade

27. 1-benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, Chloride (1:1), Mono-.beta.-d-glucopyranoside

28. 1-benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-, Chloride (1:1)

29. 2-(3,4-dihydroxy-5-methoxyphenyl)-3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium Chloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃ClO₁₂
Molecular Weight	514.9 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	514.0878039 g/mol
Monoisotopic Mass	514.0878039 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	668
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	2