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CHEBI:228507 - Heroin-d3

ChEBI IDCHEBI:228507
ChEBI NameHeroin-d3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20D3NO5
Net Charge0
Average Mass372.435
Monoisotopic Mass372.17645
SMILES[H][C@@]12C=C[C@H](OC(C)=O)[C@]3([H])Oc4c(OC(C)=O)ccc5c4[C@]13CCN(C([2H])([2H])[2H])[C@]2([H])C5
InChIInChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i3D3
InChIKeyGVGLGOZIDCSQPN-MVUACNOGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Heroin-d3 (CHEBI:228507) is a morphinane alkaloid (CHEBI:25418)
IUPAC Name 
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-yl] acetate
Manual XrefsDatabases
48060068ChemSpider