Chemical Entities of Biological Interest Ontology

Last uploaded: May 1, 2024

Preferred Name	Cocaethylene
Synonyms	ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
ID	http://purl.obolibrary.org/obo/CHEBI_174315
charge	0
database_cross_reference	CAS:529-38-4 Chemspider:559082
formula	C18H23NO4
has_exact_synonym	ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
has_obo_namespace	chebi_ontology
id	CHEBI:174315
in_subset	http://purl.obolibrary.org/obo/chebi#2_STAR
inchi	InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
inchikey	NMPOSNRHZIWLLL-XUWVNRHRSA-N
label	Cocaethylene
mass	317.385
monoisotopicmass	317.16271
notation	CHEBI:174315
prefLabel	Cocaethylene
smiles	O([C@@H]1[C@@H]([C@@]2(N([C@@](CC2)(C1)[H])C)[H])C(OCC)=O)C(=O)C3=CC=CC=C3
treeView	http://purl.obolibrary.org/obo/CHEBI_36054
subClassOf	http://purl.obolibrary.org/obo/CHEBI_36054

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Mapping To	Ontology	Source
http://purl.obolibrary.org/obo/CHEBI_174315	BERO	SAME_URI
http://purl.bioontology.org/ontology/LNC/LP18505-5	LOINC	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0082060	OCHV	LOOM
http://purl.bioontology.org/ontology/SNMI/C-6B250	SNMI	LOOM
http://stirdf.jst.go.jp/id/200907072769490621	IOBC	LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/96271000	SNOMEDCT	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#15364	OCHV	LOOM
http://purl.bioontology.org/ontology/LNC/MTHU004255	LOINC	LOOM
http://purl.jp/bio/4/id/200906045461391427	IOBC	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#C066444	RH-MESH	LOOM
http://purl.bioontology.org/ontology/MESH/C066444	MESH	LOOM
http://purl.obolibrary.org/obo/CHEBI_174315	BERO	LOOM