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Kaempferol 3-(2G-rhamnosylgentiobioside)

PubChem CID: 157010080

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Compound Synonyms Plantanone B, Kaempferol 3-(2G-rhamnosylgentiobioside), 55780-30-8, 3-((2S,5S)-4,5-dihydroxy-6-(((2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3-[(2S,5S)-4,5-dihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, HY-N8167, AKOS040763448, CS-0140238, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Inchi Key PSVKHLFIIZQISP-CFRIXVKNSA-N
Rotatable Bond Count 9.0
Synonyms Kaempferol 3-(2G-rhamnosylgentiobioside), Kaempferol 3-O-beta-D-2-(rhamnosyl-gentiobioside)
Heavy Atom Count 53.0
Compound Name Kaempferol 3-(2G-rhamnosylgentiobioside)
Description Kaempferol 3-(2g-rhamnosylgentiobioside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2g-rhamnosylgentiobioside) can be found in soy bean, which makes kaempferol 3-(2g-rhamnosylgentiobioside) a potential biomarker for the consumption of this food product.
Exact Mass 756.211
Formal Charge 0.0
Monoisotopic Mass 756.211
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 756.7
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C33H40O20/c1-10-19(38)23(42)27(46)32(48-10)53-30-25(44)21(40)17(9-47-31-26(45)24(43)20(39)16(8-34)50-31)51-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
Xlogp -2.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C33H40O20

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