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2D Structure
Also known as: Cyanidin-3-o-arabinoside, 111613-04-8, Cyanidin arabinoside, Cyanidin 3-arabinoside chloride, Cyanidin 3-monoarabinoside, (2s,3r,4s,5s)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
Molecular Formula
C20H19ClO10
Molecular Weight
454.8  g/mol
InChI Key
ORTBMTXABUAMJS-HAHUOHMJSA-N
FDA UNII
7C8YZ321E8

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
2.1.2 InChI
InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17-,18+,20-;/m0./s1
2.1.3 InChI Key
ORTBMTXABUAMJS-HAHUOHMJSA-N
2.1.4 Canonical SMILES
C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O.[Cl-]
2.1.5 Isomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O.[Cl-]
2.2 Other Identifiers
2.2.1 UNII
7C8YZ321E8
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Cyanidin-3-o-arabinoside

2. 111613-04-8

3. Cyanidin Arabinoside

4. Cyanidin 3-arabinoside Chloride

5. Cyanidin 3-monoarabinoside

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

7. 7c8yz321e8

8. Cyanidin-3-o-arabinoside Chloride

9. Cyanidin, 3-alpha-l-arabinoside

10. Cyanidin 3-alpha-l-arabinopyranoside

11. Cyanidin 3-o-alpha-l-arabinopyranoside

12. Unii-7c8yz321e8

13. Chebi:189019

14. Glxc-13688

15. 1-benzopyrylium, 3-(alpha-l-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Chloride (1:1)

16. Cyanidin, 3-.alpha.-l-arabinoside

17. Hy-129139

18. Cs-0103762

19. Cyanidin 3-.alpha.-l-arabinopyranoside

20. E89001

21. Cyanidin 3-o-.alpha.-l-arabinopyranoside

22. Cyanidin 3-o-alpha-l-arabinoside Chloride

23. Q27268061

24. Cyanidin 3-o-alpha-l-arabinoside Chloride, Analytical Standard

25. 1-benzopyrylium, 3-(.alpha.-l-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Chloride (1:1)

2.4 Create Date
2015-07-11
3 Chemical and Physical Properties
Molecular Weight 454.8 g/mol
Molecular Formula C20H19ClO10
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass454.0666745 g/mol
Monoisotopic Mass454.0666745 g/mol
Topological Polar Surface Area161 Ų
Heavy Atom Count31
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2