Kaempferol 3-sophorotrioside

Base Information

• Chemical Name: Kaempferol 3-sophorotrioside
• CAS No.: 80714-53-0
• Molecular Formula: C33H40O21
• Molecular Weight: 772.6581
• DSSTox Substance ID: DTXSID00415211
• Metabolomics Workbench ID: 70537
• Nikkaji Number: J678.245K
• Wikidata: Q27114675
• Mol file: 80714-53-0.mol

Synonyms:Kaempferol 3-sophorotrioside;80714-53-0;C12635;Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside;3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;AC1NQZKK;Kaempferol 3-O-sophorotrioside;CHEBI:31744;DTXSID00415211;Q27114675;3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;3-[(O-beta-D-Glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside

Chemical Property of Kaempferol 3-sophorotrioside

Chemical Property:

• Boiling Point: 1144.6°Cat760mmHg
• Flash Point: 358.8°C
• PSA: 348.58000
• Density: 1.84g/cm³
• LogP: -4.59610
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 10
• Exact Mass: 772.20620828
• Heavy Atom Count: 54
• Complexity: 1300

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O