| CAS Number | 154717-05-2 |
| Catalog Number | AG00AB1W(AGN-PC-0Q6RLP) |
| Chemical Name | 1-Hydroxypyrene b-D-Glucuronide |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | BUCREAQPYGLZLI-SXFAUFNYSA-N |
| MDL Number | MFCD04112633 |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.3741 |
| SMILES | O[C@H]1[C@H](Oc2ccc3ccc4cccc5ccc2c3c45)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O |
| Synonyms | 1-hydroxypyrene glucuronide,
1-hydroxypyrene-glucuronide,
1-OHP-gluc,
1-Hydroxypyrene Glucuronide,
1-Hydroxypyrene b-D-glucuronide,
1-Hydroxypyrene beta-D-Glucuronide,
154717-05-2,
1-Hydroxypyrene |A-D-Glucuronide,
SCHEMBL13865423,
ZINC77300941,
1-Pyrenyl |A-D-Glucopyranosiduronic Acid,
W-201394,
W-201395,
1-Pyrenyl b-D-glucuronide,
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| Complexity | 626 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 394.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 394.379g/mol |
| Monoisotopic Mass | 394.105g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number