chempirical

Pelargonidin 3-glucoside

C21H21ClO10CAS 18466-51-8468.84 g/mol

Open in Covalent MOL file
HClO−OHO+HOOOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H21ClO10
Molar mass
468.84 g/mol
Exact mass
468.0823 Da
logP
0.47Crippen estimate
Polar surface area
174.2 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
18466-51-8
SMILES
Cl.[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIKey
CAHGSEFWVUVGGL-UBNZBFALSA-N
InChI
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1)
  • Callistephin
  • 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride
  • Pelargonidin 3-β-D-glucopyranoside
  • Pelargonidin 3-monoglucoside
  • Pelargonidin 3-O-glucoside
  • Pelargonidin monoglucoside
  • Pelargonidin 3-β-glucoside
  • Pelargonidin 3-O-β-D-glucopyranoside
  • Callistephin chloride
  • 3-(β-D-Glucopyranosyloxy)-4′,5,7-trihydroxyflavylium chloride
  • 3,4′,5,7-Tetrahydroxyflavylium chloride 3-glucoside
  • 3,4′,5,7-Tetrahydroxyflavylium chloride 3-β-D-glucopyranoside

Work with Pelargonidin 3-glucoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ideain27661-36-576 % similar Chrysanthemin7084-24-476 % similar Malvidin 3,5-diglucoside16727-30-366 % similar Oenin7228-78-664 % similar Arbutin497-76-747 % similar α-Arbutin84380-01-847 % similar Glycitin40246-10-446 % similar Pelargonidin134-04-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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