1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1

2.1.3 InChI Key

BQQCUFJAUJKCKH-GOWHUIJJSA-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)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)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

8KIE206XHA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 171370-55-1

2. 8kie206xha

3. (2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

4. Delphinidin-3-o-arabinoside Chloride

5. Unii-8kie206xha

6. Delphinidin 3-alpha-l-arabinopyranoside

7. Delphinidin 3-o-alpha-l-arabinopyranoside

8. Chebi:169736

9. Dtxsid101341478

10. 1-benzopyrylium, 3-(alpha-l-arabinopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

11. Delphinidin 3-.alpha.-l-arabinopyranoside

12. Delphinidin 3-o-.alpha.-l-arabinopyranoside

13. Q27270673

14. 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromeniumyl Alpha-l-arabinopyranoside Chloride

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

2.4 Create Date

2015-07-11

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉ClO₁₁
Molecular Weight	470.8 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	470.0615891 g/mol
Monoisotopic Mass	470.0615891 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	596
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

UNII-8KIE206XHA

UNII-8KIE206XHA

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