Cyanidin 3-sambubioside

C26H29ClO15CAS 33012-73-6616.95 g/mol

Open in Covalent MOL file
OOOOO+HOOHOHHOHOHOHOOHHOHOCl−
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C26H29ClO15
Molar mass
616.95 g/mol
Exact mass
616.1195 Da
logP
-4.15Crippen estimate
Polar surface area
250.5 Ų
H-bond donors / acceptors
10 / 14
Rotatable bonds
6
Stereocentres
R, S, R, S, R, S, S, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
33012-73-6
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O.[Cl-]
InChIKey
BWHXEGJOYVNGQH-XOBUMVIESA-N
InChI
InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H/t15-,18-,19+,20-,21+,22-,24-,25+,26-;/m1./s1

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Names and synonyms

9 names
  • (2S,3R,4S,5R)-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]oxyoxane-3,4,5-triol chloride
  • Cyanidin-3-O-sambubioside
  • Cyanidin 3-O-(2-O-xylopyranosylglycopyranoside)
  • Cyanidin-3-O-sambubioside chloride
  • Cyanidin 3-sambubioside chloride
  • Sambicyanin
  • Cyanidin 3-sambubioside (chloride)
  • Cyanidine 3-sambubioside
  • 3,5,7,3',4'-Pentahydroxyflavylium-3-O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranoside

Work with Cyanidin 3-sambubioside

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

Keracyanin18719-76-167 % similar Peonidin 3-glucoside6906-39-465 % similar Ideain27661-36-560 % similar Chrysanthemin7084-24-460 % similar Oenin7228-78-651 % similar Leucoside27661-51-450 % similar Pelargonidin 3-glucoside18466-51-849 % similar Quercetin 3-O-sophoroside18609-17-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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