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Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside

PubChem CID: 157009972

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Compound Synonyms Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside
Topological Polar Surface Area 345.0
Hydrogen Bond Donor Count 13.0
Inchi Key XQMSVCWAXNJPDA-GZIDCZEMSA-N
Rotatable Bond Count 10.0
Heavy Atom Count 54.0
Compound Name Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside
Description Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside 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. Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside can be found in common bean, which makes kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.
Exact Mass 772.206
Formal Charge 0.0
Monoisotopic Mass 772.206
Isotope Atom Count 0.0
Molecular Complexity 1300.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 772.7
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
Smiles C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
Xlogp -3.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C33H40O21

  • 1. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
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