| CAS Number | 158196-34-0 |
| Catalog Number | AG00AD6W(AGN-PC-0Q7EVV) |
| Chemical Name | Naringenin 7-O-β-D-Glucuronide
(Mixture of Diastereomers) |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid |
| InChI | InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16-,17-,18+,19-,21+/m0/s1 |
| InChI Key | BDCRTIDKZGEVEN-CGXGPNJMSA-N |
| MDL Number | MFCD28899229 |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.3769 |
| SMILES | C1=C(C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2)C=CC(O)=C1 |
| Synonyms | 158196-34-0,
DTXSID60573866,
naringenin-7-o-beta-d-glucuronide,
ZINC49180748,
Naringenin 7-O-|A-D-Glucuronide(Mixture of Diastereomers),
(2S)-2,3-Dihydro-5-hydroxy-7-(beta-D-glucopyranuronosyloxy)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,
(2S)-3,4-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid,
(2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid,
(Mixture of Diastereomers),
Naringenin 7-O-b-D-Glucuronide,
Naringenin 7-O-beta-D-glucuronide,
|
| Complexity | 693 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 448.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 448.38g/mol |
| Monoisotopic Mass | 448.101g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number