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cocaine

MNXM167466 is deprecated and here replaced by MNXM1104184
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104184

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	6

formula

C₁₇H₂₂NO₄

charge

mass

304.15433

reference

chebi:60056

InChIKey

ZPUCINDJVBIVPJ-LJISPDSOSA-O

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/p+1/t12-,13+,14-,15+/m0/s1

SMILES

COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:60056 chebi:60056	cocaine (1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane cocaine cation cocaine(1+)
bigg.metabolite:coke biggM:coke	Cocaine
kegg.drug:D00110 keggD:D00110	Cocaine (USP) Cocaine (TN)
hmdb:HMDB0015043	Cocaine (-)-Cocaine (-)-cocaine 2-Methyl-3b-hydroxy-1alphah,5alphah-tropane-2b-carboxylate benzoate (ester) 2-Methyl-3b-hydroxy-1alphah,5alphah-tropane-2b-carboxylic acid benzoic acid (ester) 2-Methyl-3beta-hydroxy-1alphah,5alphah-tropane-2beta-carboxylate benzoate (ester) 2-Methyl-3beta-hydroxy-1alphah,5alphah-tropane-2beta-carboxylic acid benzoic acid (ester) Benzoylmethylecgonine Cocain Cocaina Cocaine HCL Cocaine hydrochloride Cocainum HCL, Cocaine Hydrochloride, cocaine Kokain L-Cocain L-Cocaine Methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate Methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid Methyl benzoylecgonine Neurocaine [1R-(exo,exo)]-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, methyl ester [1R-(exo,exo)]-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester b-Cocain beta-Cocain beta-cocain cocaine methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
seed.compound:cpd01014 seedM:cpd01014	Cocaine beta-Cocain cocaine l-Cocain
kegg.compound:C01416 keggC:C01416	Cocaine beta-Cocain l-Cocain
metacyc.compound:CPD-9776 metacycM:CPD-9776	cocaine
CHEBI:27958 chebi:27958	cocaine (-)-cocaine (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester) Benzoylmethylecgonine COCAINE Cocain Cocaina Cocaine Kokain Neurocaine [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester beta-Cocain cocainum l-Cocain l-cocaine methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate methyl benzoylecgonine
envipath:...5c1d5351f913 envipathM:...5c1d5351f913	compound 0051069
hmdb:HMDB15043 chebi:23346 chebi:3801 chebi:41642 biggM:M_coke keggC:M_C01416 keggD:M_D00110 seedM:M_cpd01014	secondary/obsolete/fantasy identifier