Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside
PubChem CID: 157009973
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| Compound Synonyms | Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | VRSNQCLFKXCKDR-ZSASOEQWSA-N |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside |
| Description | Quercetin 3-o-beta-d-glucopyranoside 7-o-beta-l-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-beta-d-glucopyranoside 7-o-beta-l-rutinoside can be found in common bean, which makes quercetin 3-o-beta-d-glucopyranoside 7-o-beta-l-rutinoside 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 | 1320.0 |
| 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 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-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/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28-,31+,32+,33+/m1/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=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O |
| Xlogp | -3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H40O21 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all