Quercetin 3-coumaroyl-triglucoside
PubChem CID: 157009984
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| Compound Synonyms | Quercetin 3-coumaroyl-triglucoside |
|---|---|
| Topological Polar Surface Area | 422.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | ONBXMQLXPJNDJV-LBKQXRQISA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | QUERCETIN-3-COUMAROYL-TRIGLUCOSIDE) |
| Heavy Atom Count | 67.0 |
| Compound Name | Quercetin 3-coumaroyl-triglucoside |
| Description | Quercetin 3-coumaroyl-triglucoside can be found in common pea, which makes quercetin 3-coumaroyl-triglucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 952.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.248 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 952.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C21H28O13.C21H20O12/c22-10-4-1-9(2-5-10)3-6-13(23)31-7-12-15(25)17(27)19(29)21(34-12)32-8-11-14(24)16(26)18(28)20(30)33-11, 22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-6,11-12,14-22,24-30H,7-8H2, 1-5,13,15,17-18,21-27,29-30H,6H2/b6-3+, /t11-,12-,14-,15-,16+,17+,18-,19-,20-,21-, 13-,15-,17+,18-,21+/m11/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C42H48O25 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all