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 |
|---|---|
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C35H42O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFTOSMFHWXENQT-SYMHMSKTSA-N |
| Fcsp3 | 0.5428571428571428 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.227 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 782.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 782.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all