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Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside

PubChem CID: 157010024

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Compound Synonyms Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside
Prediction Swissadme 0.0
Topological Polar Surface Area 310.0
Hydrogen Bond Donor Count 10.0
Inchi Key IFTOSMFHWXENQT-SYMHMSKTSA-N
Fcsp3 0.5428571428571428
Rotatable Bond Count 10.0
Heavy Atom Count 55.0
Compound Name Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside
Description Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside can be found in broad bean, which makes kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside a potential biomarker for the consumption of this food product.
Prediction Hob Swissadme 0.0
Exact Mass 782.227
Formal Charge 0.0
Monoisotopic Mass 782.227
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 782.7
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.8368189272727307
Inchi InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25+,26+,27+,28+,29+,31-,33-,34-,35-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)COC(=O)C)O)O)O
Xlogp -1.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C35H42O20

  • 1. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
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