The Drug Ontology

Last uploaded: March 3, 2024
Preferred Name

cocaine

Synonyms

methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate

COCAINE

Cocaine

(-)-cocaine

[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester

beta-Cocain

2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)

methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl benzoylecgonine

Benzoylmethylecgonine

Cocain

Cocaina

Kokain

Neurocaine

cocainum

l-Cocain

l-cocaine

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

Gmelin:170209

Reaxys:5291037

PMID:11853120

PMID:25303034

MetaCyc:CPD-9776

Beilstein:5291037

KEGG:D00110

Beilstein:91034

PMID:17551070

PMID:11416615

DrugBank:DB00907

Reaxys:91034

Beilstein:3621912

PMID:21150772

KEGG:C01416

Drug_Central:723

KNApSAcK:C00002285

CAS:50-36-2

PDBeChem:COC

PMID:19536276

Wikipedia:Cocaine

PMID:14962054

definition

A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca.

formula

C17H21NO4

has role

http://purl.obolibrary.org/obo/CHEBI_35337

http://purl.obolibrary.org/obo/CHEBI_76924

http://purl.obolibrary.org/obo/CHEBI_51039

http://purl.obolibrary.org/obo/CHEBI_35524

http://purl.obolibrary.org/obo/CHEBI_50949

http://purl.obolibrary.org/obo/CHEBI_35703

http://purl.obolibrary.org/obo/CHEBI_36333

http://purl.obolibrary.org/obo/CHEBI_75771

http://purl.obolibrary.org/obo/CHEBI_38633

http://purl.obolibrary.org/obo/CHEBI_35640

http://purl.obolibrary.org/obo/CHEBI_78298

http://purl.obolibrary.org/obo/CHEBI_50514

has_alternative_id

CHEBI:41642

CHEBI:23346

CHEBI:3801

has_exact_synonym

methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate

COCAINE

Cocaine

has_obo_namespace

chebi_ontology

has_related_synonym

(-)-cocaine

[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester

beta-Cocain

2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)

methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl benzoylecgonine

Benzoylmethylecgonine

Cocain

Cocaina

Kokain

Neurocaine

cocainum

l-Cocain

l-cocaine

has_RxCUI

2653

id

CHEBI:27958

in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR

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

is conjugate base of

http://purl.obolibrary.org/obo/CHEBI_60056

is_bearer_of

http://purl.obolibrary.org/obo/DRON_00723854

label

Cocaine

cocaine

mass

303.35290

monoisotopicmass

303.14706

notation

CHEBI:27958

prefLabel

cocaine

smiles

[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C

subClassOf

http://purl.obolibrary.org/obo/CHEBI_37332

http://purl.obolibrary.org/obo/CHEBI_36054

http://purl.obolibrary.org/obo/CHEBI_25248

http://purl.obolibrary.org/obo/CHEBI_50996

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Delete Mapping To Ontology Source
http://purl.obolibrary.org/obo/CHEBI_27958 OBA SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 EFO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 PDRO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 DINTO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 NBO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 BIOMODELS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 GSSO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 OBA SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 NIFSTD SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 GO-PLUS SAME_URI
http://purl.obolibrary.org/obo/CHEBI_27958 OBA LOOM
http://purl.obolibrary.org/obo/XCO_0001017 XCO LOOM
http://purl.bioontology.org/ontology/CPT/80353 CPT LOOM
http://purl.obolibrary.org/obo/NCIT_C80153 BERO LOOM
http://purl.bioontology.org/ontology/NDDF/001369 NDDF LOOM
http://purl.bioontology.org/ontology/LNC/LA15257-1 LOINC LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D02.145.074.722.388 RH-MESH LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/387085005 SNOMEDCT LOOM
http://purl.bioontology.org/ontology/VANDF/4019690 VANDF LOOM
http://purl.obolibrary.org/obo/OMIT_0004352 OMIT LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C80153 NCIT LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D04.075.080.875.099.722.388 RH-MESH LOOM
http://purl.bioontology.org/ontology/LNC/MTHU006815 LOINC LOOM
https://go.drugbank.com/drugs/DB00907 MDM LOOM
http://ontology.apa.org/apaonto/termsonlyOUT%20(5).owl#Cocaine APAONTO LOOM
http://purl.bioontology.org/ontology/MESH/D003042 MESH LOOM
http://purl.bioontology.org/ontology/MEDLINEPLUS/C0009170 MEDLINEPLUS LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D003042 RH-MESH LOOM
http://stirdf.jst.go.jp/id/200907066347001440 IOBC LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000147782 NDFRT LOOM
http://purl.obolibrary.org/obo/MESH_D003042 BERO LOOM
http://ontriscal#Cocaine ONTRISCAL LOOM
http://purl.bioontology.org/ontology/ATC/S02DA02 ATC LOOM
http://doe-generated-ontology.com/OntoAD#C0009170 ONTOAD LOOM
http://purl.bioontology.org/ontology//12359 METABUS LOOM
http://neuromorpho.org/ontologies/experimentconditionH.owl#NMOOt_604 NMOBR LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.605.869.388 RH-MESH LOOM
http://purl.bioontology.org/ontology/RXNORM/2653 RXNORM LOOM
http://purl.obolibrary.org/obo/CHEBI_23346 NIFSTD LOOM
http://purl.jp/bio/4/id/200906005433373896 IOBC LOOM
http://purl.bioontology.org/ontology/SNMI/C-6B720 SNMI LOOM
http://purl.org/metabus/12359 TESTING_BOSCO LOOM
http://purl.org/metabus/12359 METABUS LOOM
http://purl.obolibrary.org/obo/CHEBI_27958_1 NIFSTD LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#3097 OCHV LOOM
http://purl.bioontology.org/ontology/ATC/N01BC01 ATC LOOM
http://purl.bioontology.org/ontology/ATC/S01HA01 ATC LOOM
http://purl.bioontology.org/ontology/ATC/R02AD03 ATC LOOM
http://www.phoc.org.cn/pmo/class/PMO_00016244 PMAPP-PMO LOOM
http://www.co-ode.org/ontologies/galen#Cocaine GALEN LOOM
http://purl.obolibrary.org/obo/UPa_UPC01416 UPA LOOM
http://purl.obolibrary.org/obo/CHEBI_3801 NIFSTD LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 EFO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 PDRO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 DINTO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 BERO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 NBO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 BIOMODELS LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 GSSO LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 OBA LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 NIFSTD LOOM
http://purl.obolibrary.org/obo/CHEBI_27958 GO-PLUS LOOM
http://purl.bioontology.org/ontology/LNC/LP16048-8 LOINC LOOM
http://purl.obolibrary.org/obo/CHEBI_41642 NIFSTD LOOM
http://www.drugbank.ca/drugs/DB00907 FTC LOOM
http://purl.bioontology.org/ontology/CSP/3002-3523 CRISP LOOM
http://neuromorpho.org/ontologies/experimentconditionH.owl#NMOOt_1194 NMOBR LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.132.889.354 RH-MESH LOOM
http://stirdf.jst.go.jp/id/200907099958449697 IOBC LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0009170 OCHV LOOM
http://purl.jp/bio/4/id/200906094373402975 IOBC LOOM
http://localhost/plosthes.2017-1#153 PLOSTHES LOOM