Quercetin 3-O-glucosyl-rhamnosyl-glucoside
PubChem CID: 57393076
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| Compound Synonyms | CHEMBL1957043, DTXSID301165270, Quercetin 3-O-glucosyl-rhamnosyl-glucoside, quercetin-3-O-glc-1-3-rham-1-6-glucoside, Quercetin 3-O-I(2)-D-glucosyl-(1a3)-I+/--L-rhamnosyl-(1a6)-I(2)-D-glucoside |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Description | Quercetin 3-o-glucosyl-rhamnosyl-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-o-glucosyl-rhamnosyl-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-glucosyl-rhamnosyl-glucoside can be found in tea, which makes quercetin 3-o-glucosyl-rhamnosyl-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C33H40O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEFNBVWDOQCMSG-DWTJFVCYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.216 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.514 |
| Compound Name | Quercetin 3-O-glucosyl-rhamnosyl-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.075963659259263 |
| Inchi | InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,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)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all