Quercetin 3-O-xylosyl-rutinoside
PubChem CID: 157009735
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| Compound Synonyms | Quercetin 3-O-xylosyl-rutinoside |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 52.0 |
| Description | Quercetin 3-o-xylosyl-rutinoside 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-xylosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-xylosyl-rutinoside can be found in common bean and green bean, which makes quercetin 3-o-xylosyl-rutinoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | True |
| Molecular Formula | C32H38O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTJNWGOABNCTOZ-JKVIJXOGSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Quercetin 3-O-xylosylrutinoside, Quercetin 3-xylosyl-rutinoside, Quercetin 3-xylosylrutinoside |
| Compound Name | Quercetin 3-O-xylosyl-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.196 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 742.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 742.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2888355076923115 |
| Inchi | InChI=1S/C32H38O20/c1-9-19(38)28(51-31-24(43)20(39)16(7-33)49-31)26(45)30(47-9)46-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(37)5-11(34)6-15(18)48-27(29)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,16+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30+,31-,32-/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](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients