Substrate Report for: Benzoylecgonine
| Benzoylecgonine | Type | Drug |
|---|
| | Not A/B H target |
| | Alkaloid |
| Other_Name | O-Benzoylecgonine |
| | (-)-Benzoylecgonine |
| | O-Benzoyl-(-)-ecgonine |
| | Benzoylecgonine solution |
| Chemical_Nomenclature | (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid |
| Formula | C16H19NO4 |
| CAS_number | 519-09-5 |
| MW | 289.32 |
|  |
| Paper | Brzezinski_1994_Biochem.Pharmacol_48_1747 |
| | Chen_2016_ACS.Chem.Biol_11_2186 |
| Comment | Benzoylecgonine is the major metabolite of cocaine. It is formed by hydrolysis of cocaine in the liver, catalysed by carboxylesterases (Brzezinski et al. 1994). It is excreted in the urine of cocaine users after processing in the liver. It is hydrolyzed by BCHE mutants (Chen et al. 2016) |
| Gene_locus | human-BCHE |
| | rhosm-cocE |
| CID | 448223 |
| Family | BCHE |
| | Cocaine_esterase |
| InChIKey | GVGYEFKIHJTNQZ-RFQIPJPRSA-N |
| CanonicalSMILES | CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O |
| InChI | InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 |
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