Quercetin 7-glucuronoside 3-sophoroside
PubChem CID: 74978169
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| Compound Synonyms | Quercetin 7-glucuronoside 3-sophoroside, CHEBI:192389, 6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 382.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | MBLCMVKVVNMTFV-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | Quercetin 3-sophoroside-7-glucuronide, Quercetin 7-glucuronoside 3-sophoroside |
| Heavy Atom Count | 56.0 |
| Compound Name | Quercetin 7-glucuronoside 3-sophoroside |
| Description | Isolated from the leaves of onion (Allium cepa). Quercetin 7-glucuronoside 3-sophoroside is found in garden onion and onion-family vegetables. |
| Exact Mass | 802.18 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 802.18 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 802.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 15.0 |
| Nih Violation | True |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49) |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
| Xlogp | -2.8 |
| Is Pains | True |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H38O23 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all