Peonidin 3-glucoside

C22H23ClO11CAS 6906-39-4498.87 g/mol

Open in Covalent MOL file
OO+OOOHHOOHOHHOOHOHCl−
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H23ClO11
Molar mass
498.87 g/mol
Exact mass
498.0929 Da
logP
-2.31Crippen estimate
Polar surface area
180.6 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
6906-39-4
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]
InChIKey
VDTNZDSOEFSAIZ-VXZFYHBOSA-N
InChI
InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1

Weigh it out

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

Names and synonyms

14 names · show all
  • (2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
  • Peonidin-3-O-glucoside
  • Peonidin 3-O-glucoside chloride
  • Peonidin-3-O-glucoside chloride
  • Glucopeonidin
  • Peonidin 3-O-glucoside
  • Peonidin 3-monoglucoside
  • Peonidin monoglucoside
  • Peonidin 3-O-glucoside (chloride)
  • Peonidin 3-O-
  • D-Peonidin-3-glucopyranoside
  • 3-(Glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium chloride
  • Peonidin 3-O--glucopyranoside chloride
  • 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyran-1-ium-3-yl beta-D-glucopyranoside chloride

Work with Peonidin 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

Oenin7228-78-673 % similar Ideain27661-36-570 % similar Chrysanthemin7084-24-470 % similar Keracyanin18719-76-167 % similar Cyanidin 3-sambubioside33012-73-665 % similar Malvidin 3,5-diglucoside16727-30-364 % similar Pelargonidin 3-glucoside18466-51-858 % similar Isorhamnetin 3-O-glucoside5041-82-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook