Punicin

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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

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 Formula	C₂₇H₃₁ClO₁₅
Molecular Weight	631.0 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	630.1351480 g/mol
Monoisotopic Mass	630.1351480 g/mol
Topological Polar Surface Area	240 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	859
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2