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

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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 Peonidin 3-glucoside6906-39-458 % similar Cyanidin 3-sambubioside33012-73-649 % similar Arbutin497-76-747 % similar α-Arbutin84380-01-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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