Benzo(a)pyrene-3,6-quinol diglucuronide
(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: BP-3,6-Quinol-dgl|Benzo(a)pyrene-3,6-quinol diglucuronide|(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|beta-D-Glucopyranosiduronic acid, benzo(a)pyren-3,6-diylbis-|3-(Hexopyranuronosyloxy)benzo[pqr]tetraphen-6-yl hexopyranosiduronic acid|3-(beta-D-Glucopyranuronosyloxy)benzo[pqr]tetraphen-6-yl D-glucopyranosiduronic acid
| Molecular Formula | C32H28O14 |
|---|---|
| Molecular Weight | 636.1479 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 233.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 636.1479 |
| Monoisotopic Mass | 636.1479 |
| Heavy Atoms | 46 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 97287-75-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=C4C(=C2OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O |
| InChIKey | XJZJSOOVGHURSS-MOMWAVNLSA-N |
Product Overview
Benzo(a)pyrene-3,6-quinol diglucuronide (CAS 97287-75-7), with molecular formula C32H28O14 and molecular weight 636.1479 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.