1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16?,17-,18?,19?,21+/m0/s1

2.1.3 InChI Key

RKWHWFONKJEUEF-NHXMLZDGSA-O

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@H](C(O4)CO)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl Beta-d-galactopyranoside Chloride

2. Cy3-gal

3. Cyanidin 3-galactoside

2.2.2 Depositor-Supplied Synonyms

1. Cyanidin 3-galactoside

2. Schembl1096430

3. Lmpk12010095

2.3 Create Date

2009-11-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁O₁₁+
Molecular Weight	449.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	449.10838648 g/mol
Monoisotopic Mass	449.10838648 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	32
Formal Charge	1
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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