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Chemistry

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Also known as: Pelargonin chloride, 17334-58-6, Pelargonin (glycoside), 4ojv6238uj, Pelargonin (van), 1-benzopyrylium, 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride
Molecular Formula
C27H31ClO15
Molecular Weight
631.0  g/mol
InChI Key
DIRROHKULXIUCB-DHJOXOLYSA-N
FDA UNII
4OJV6238UJ

Punicin
1 2D Structure

Punicin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
2.1.2 InChI
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
2.1.3 InChI Key
DIRROHKULXIUCB-DHJOXOLYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]
2.1.5 Isomeric SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]
2.2 Other Identifiers
2.2.1 UNII
4OJV6238UJ
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Pelargonidin-3,5-diglucoside

2.3.2 Depositor-Supplied Synonyms

1. Pelargonin Chloride

2. 17334-58-6

3. Pelargonin (glycoside)

4. 4ojv6238uj

5. Pelargonin (van)

6. 1-benzopyrylium, 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, Chloride

7. Pelargonidin-3,5-o-diglucoside Chloride

8. Unii-4ojv6238uj

9. Einecs 241-360-0

10. Pelargonidin 3,5-di-o-glucoside

11. Nsc 87526

12. Pelargonidin, 3,5-di-beta-d-glucopyranoside

13. Glucopyranoside, Pelargonidin-3,5 Di-, Beta-d-

14. Pelargonidin-3,5-diglucoside

15. Schembl350109

16. Dtxsid601341528

17. Mfcd00017590

18. Pelargonin Chloride, >=90% (hplc)

19. 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium Chloride

20. Pelargonin Chloride, Analytical Standard

21. 1-benzopyrylium, 3,5-bis(.beta.-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, Chloride

22. Pelargonidin 3,5-diglucoside [mi]

23. Pelargonidin 3,5-di-.beta.-d-glucoside

24. Pelargonidin 3-o-glucoside-5-o-glucoside

25. J-010897

26. Pelargonidin 3,5-di-.beta.-d-glucopyranoside

27. 3,4',5,7-tetrahydroxyflavylium, Chloride, 3,5-diglucoside

28. 3,5-bis(.beta.-d-glucopyranosyloxy)-4',7-dihydroxyflavylium Chloride

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 631.0 g/mol
Molecular Formula C27H31ClO15
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass630.1351480 g/mol
Monoisotopic Mass630.1351480 g/mol
Topological Polar Surface Area240 Ų
Heavy Atom Count43
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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