Cyanidin 3-sophoroside chloride

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1
Total Number of Articles : 1
PubChem 14779570
Molecular Formula

C27H31ClO16

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O.[Cl-]

InChI

InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9;/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-;/m1./s1

synonyms
  • 18376-31-3
  • Cyanidin 3-sophoroside chloride
  • (2S,3R,4S,5S,6R)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
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Properties
Property Value
MW 647.0 g/mol
HBD 11
HBA 16
Rotatable Bond Count 7
Exact Mass 646.1300626 g/mol
Monoisotopic Mass 646.1300626 g/mol
Heavy Atom Count 44
Isotope Atom Count 0
Atom Stereo Count 10
Covalent Unit Count 2
Complexity 899
xlogp None
Topological Polar Surface Area 260