loading...| Preferred Name |
|
|
| Synonyms |
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate COCAINE (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate Cocaine l-Cocain cocainum 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester) Cocain Kokain l-cocaine Neurocaine Cocaina (-)-cocaine Benzoylmethylecgonine methyl benzoylecgonine [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate beta-Cocain |
|
| Definitions |
A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_27958 |
|
| charge |
0 |
|
| database_cross_reference |
MeSH:D003042 SNOMEDCT:387085005 NCIt:C80153 SNOMEDCT:14816004 CAS:50-36-2 PMID:21150772 Beilstein:91034 Beilstein:5291037 Drug_Central:723 DrugBank:DB00907 PMID:17551070 Wikipedia:Cocaine PMID:11416615 Reaxys:91034 Gmelin:170209 KEGG:C01416 PMID:11853120 PMID:19536276 PDBeChem:COC PMID:14962054 MetaCyc:CPD-9776 KEGG:D00110 PMID:25303034 Reaxys:5291037 KNApSAcK:C00002285 Beilstein:3621912 |
|
| definition |
A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. |
|
| formula |
C17H21NO4 |
|
| has_alternative_id |
CHEBI:23346 CHEBI:41642 CHEBI:3801 |
|
| has_exact_synonym |
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate COCAINE (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate Cocaine |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
l-Cocain cocainum 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester) Cocain Kokain l-cocaine Neurocaine Cocaina (-)-cocaine Benzoylmethylecgonine methyl benzoylecgonine [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate beta-Cocain |
|
| has_role | ||
| id |
CHEBI:27958 |
|
| in_subset | ||
| inchi |
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 |
|
| inchikey |
ZPUCINDJVBIVPJ-LJISPDSOSA-N |
|
| label |
cocaine |
|
| mass |
303.35290 |
|
| monoisotopicmass |
303.14706 |
|
| notation |
CHEBI:27958 |
|
| smiles |
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |
|
| subClassOf |