Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside
PubChem CID: 157009974
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| Compound Synonyms | Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | BFCXCFJUDBNEMU-QAHAMGMOSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside |
| Description | Quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside can be found in common bean, which makes quercetin 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside 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 | 1300.0 |
| 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 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27-,28+,31+,32+,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)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)O)O)O)O)O)O)O |
| Xlogp | -2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H40O20 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all