1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23?;/m1./s1

2.1.3 InChI Key

YDIKCZBMBPOGFT-IEQOHONMSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Malvidin-3-galactoside Chloride

2. 30113-37-2

3. (3r,4s,5r,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

4. Schembl1096836

5. J-017785

6. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-((3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)chromenylium Chloride

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅ClO₁₂
Molecular Weight	528.9 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	528.1034539 g/mol
Monoisotopic Mass	528.1034539 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	669
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Malvidin-3-Galactoside Chloride

Malvidin-3-Galactoside Chloride

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