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cocaine

MNXM2109 is deprecated and here replaced by MNXM1104184
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104184 Image of MNXM1104184
referencechebi:60056
formulaC17H22NO4
global charge1
mol weight304.366
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-O
InChIInChI=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
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)C2=CC=CC=C2)C[C@@H]2CC[C@H]1[NH+]2C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM1104184
SMILES (mnx)[CH3:1][N:18]1[C@H:12]2[CH2:8][CH2:9][C@@H:13]1[C@@H:15]([C:17](=[O:20])[O:21][CH3:2])[C@@H:14]([O:22][C:16]([C:11]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[O:19])[CH2:10]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:60056
chebi:60056
ZPUCINDJVBIVPJ-LJISPDSOSA-O 		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
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		Cocaine

kegg.drug:D00110
keggD:D00110
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		Cocaine (USP)
Cocaine (TN)
hmdb:HMDB0015043
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		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
ZPUCINDJVBIVPJ-LJISPDSOSA-O 		Cocaine
beta-Cocain
cocaine
l-Cocain

kegg.compound:C01416
keggC:C01416
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		Cocaine
beta-Cocain
l-Cocain

metacyc.compound:CPD-9776
metacycM:CPD-9776
ZPUCINDJVBIVPJ-LJISPDSOSA-O 		cocaine

vmhM:coke
vmhmetabolite:coke
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		cocaine(1+)
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

reactome:R-ALL-5693702
reactomeM:R-ALL-5693702
CHEBI:27958
chebi:27958
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		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
ZPUCINDJVBIVPJ-LJISPDSOSA-N 		compound 0051069

hmdb:HMDB15043
chebi:23346
chebi:3801
chebi:41642
biggM:M_coke
keggC:M_C01416
keggD:M_D00110
seedM:M_cpd01014
vmhM:M_coke 		secondary/obsolete/fantasy identifier