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Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside

PubChem CID: 44259040

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Compound Synonyms Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside, LMPK12111970
Topological Polar Surface Area 351.0
Hydrogen Bond Donor Count 12.0
Inchi Key DQCLINUMJUZKAR-DTRLZUIWSA-N
Rotatable Bond Count 12.0
Heavy Atom Count 57.0
Compound Name Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside
Description Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside can be found in fenugreek, which makes kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside a potential biomarker for the consumption of this food product.
Exact Mass 814.217
Formal Charge 0.0
Monoisotopic Mass 814.217
Isotope Atom Count 0.0
Molecular Complexity 1410.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 814.7
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 9.0
Iupac Name [(3R,4S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17?,18?,19?,21-,22-,23+,25+,26+,27+,28?,29?,32?,33-,34+,35+/m1/s1
Smiles CC(=O)OCC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O
Xlogp -2.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C35H42O22

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