| CAS Number | 38934-20-2 |
| Catalog Number | AG01CCCT(AGN-PC-0RI5VK) |
| Chemical Name | Quercetin 7-glucuronide |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 |
| InChI Key | JXWGCVLNCGCZRU-JENRNSKYSA-N |
| MDL Number | MFCD30187198 |
| Molecular Formula | C21H18O13 |
| Molecular Weight | 478.3598 |
| SMILES | c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O |
| Synonyms | Quercetin 7-glucuronide,
38934-20-2,
Quercetin 7-O-|A-D-Glucuronide,
Quercetin 7-O-|A-Glucuronide,
DTXSID90469884,
ZINC35985376,
FT-0674256,
3,3',4',5-Tetrahydroxy-7-(beta-D-glucopyranuronosyloxy)flavone,
2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid,
Quercetin 7-O-b-D-Glucuronide,
CID11641481,
CID 11641481,
|
| Complexity | 830 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 478.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 478.362g/mol |
| Monoisotopic Mass | 478.075g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 224A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number