Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside

Base Information

• Chemical Name: Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
• CAS No.: 135558-26-8
• Molecular Formula: C33H41 O20
• Molecular Weight: 757.67
• DSSTox Substance ID: DTXSID50332141
• Nikkaji Number: J2.609.922F
• Wikidata: Q27101990
• Metabolomics Workbench ID: 69913
• Mol file: 135558-26-8.mol

Synonyms:135558-26-8;Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside;C12646;AC1L9FF6;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol;(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;CHEBI:16596;DTXSID50332141;Cyanidin 3-rutinoside 5-glucoside;Q27101990;3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside;3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside

Chemical Property of Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 331.51000
• Density: g/cm³
• LogP: -3.29310
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 9
• Exact Mass: 757.21911869
• Heavy Atom Count: 53
• Complexity: 1170

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O