Sambicyanin

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: 33012-73-6, Sambicyanin, Cyanidin-3-o-sambubioside chloride, 4bit5wsl15, Cyanidin-3-sambubioside, Cyanidin 3-sambubioside (chloride)

Molecular Formula

C₂₆H₂₉ClO₁₅

Molecular Weight

616.9 g/mol

InChI Key

BWHXEGJOYVNGQH-XOBUMVIESA-N

FDA UNII

4BIT5WSL15

1 2D Structure

Sambicyanin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H/t15-,18-,19+,20-,21+,22-,24-,25+,26-;/m1./s1

2.1.3 InChI Key

BWHXEGJOYVNGQH-XOBUMVIESA-N

2.1.4 Canonical SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

4BIT5WSL15

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,5,7,3',4'-pentahydroxyflavylium-3-o-beta-d-xylopyranosyl-(1-2)-beta-d-glucopyranoside

2. Sambicyanin

2.3.2 Depositor-Supplied Synonyms

1. 33012-73-6

2. Sambicyanin

3. Cyanidin-3-o-sambubioside Chloride

4. 4bit5wsl15

5. Cyanidin-3-sambubioside

6. Cyanidin 3-sambubioside (chloride)

7. Cyanidine 3-sambubioside

8. (2s,3r,4s,5r)-2-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;chloride

9. Cyanidin-3-o-sambubioside

10. 3-(((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium Chloride

11. Unii-4bit5wsl15

12. Cyanidin 3-o-(2-o-xylopyranosylglycopyranoside)

13. Cyanidin 3-sambubioside Chloride

14. Dtxsid30954628

15. Hy-n2533

16. 3,5,7,3',4'-pentahydroxyflavylium-3-o-beta-d-xylopyranosyl-(1-2)-beta-d-glucopyranoside

17. Cyanidin 3-o-sambubioside Chloride

18. Cs-0022804

19. Q9333097

20. Cyanidin 3-o-(2-o-.beta.-xylopyranosyl)-.beta.-glucopyranoside

21. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-o-.beta.-d-xylopyranosyl-.beta.-d-glucopyranosyl)oxy)-, Chloride (1:1)

22. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy)-, Chloride

23. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy]-1-benzopyrylium Chloride

24. Flavylium, 4',5,5',7-tetrahydroxy-3-((2-o-.beta.-d-xylopyranosyl-.beta.-d-glucopyranosyl)oxy)-, Chloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₉ClO₁₅
Molecular Weight	616.9 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	616.1194979 g/mol
Monoisotopic Mass	616.1194979 g/mol
Topological Polar Surface Area	240 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	852
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2