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CHEBI:3713 - Cinnamoylcocaine

ChEBI IDCHEBI:3713
ChEBI NameCinnamoylcocaine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC19H23NO4
Net Charge0
Average Mass329.396
Monoisotopic Mass329.16271
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)/C=C/c1ccccc1)N2C
InChIInChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14?,15?,16-,18+/m0/s1
InChIKeyMQIXMJWNEKUAOZ-OSINBPNZSA-N
ChEBI Ontology
Outgoing Relation(s)
Cinnamoylcocaine (CHEBI:3713) is a cinnamate ester (CHEBI:36087)
Cinnamoylcocaine (CHEBI:3713) is conjugate base of cinnamoylcocaine(1+) (CHEBI:231952)
Incoming Relation(s)
cinnamoylcocaine(1+) (CHEBI:231952) is conjugate acid of Cinnamoylcocaine (CHEBI:3713)
Synonym  Source
CinnamoylcocaineKEGG COMPOUND
Manual XrefsDatabases
C10852KEGG COMPOUND
C00002284KNApSAcK
Registry NumbersSources
CAS:521-67-5KEGG COMPOUND