chempirical

Malvidin 3,5-diglucoside

C29H35ClO17CAS 16727-30-3691.03 g/mol

Open in Covalent MOL file
OO+OHOOOHOHOHHOOOHOHOHOOHOO−HCl
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C29H35ClO17
Molar mass
691.03 g/mol
Exact mass
690.1563 Da
logP
-2.04Crippen estimate
Polar surface area
271.8 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
9
Stereocentres
S, R, S, S, R, 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
16727-30-3
SMILES
COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-].Cl
InChIKey
RHKJIVJBQJXLBY-FTIBDFQESA-N
InChI
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1

Weigh it out

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

Names and synonyms

8 names
  • 1-Benzopyrylium, 3,5-bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1)
  • Malvin
  • 1-Benzopyrylium, 3,5-bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride
  • Malvoside
  • Malvidin 3,5-di-O-glucoside
  • Malvin chloride
  • Malvidol 3,5-diglucoside chloride
  • NSC 407312

Work with Malvidin 3,5-diglucoside

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

Oenin7228-78-688 % similar Pelargonidin 3-glucoside18466-51-866 % similar Ideain27661-36-562 % similar Chrysanthemin7084-24-462 % similar Malvidin643-84-552 % similar Glycitin40246-10-445 % similar Coniferin531-29-345 % similar Phillyrin487-41-244 % similar

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

Elsewhere

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