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CHEBI:234596 - 6-AcMorHap

ChEBI IDCHEBI:234596
ChEBI Name6-AcMorHap
Stars
DefinitionA morphinane alkaloid that is dihydromorphine in which the hydroxy groups at positions 3 and 6S have been replaced by {3-[(triphenylmethyl)sulfanyl]propanoyl}amino and acetyloxy groups, respectively. It is a heroin hapten.
Last Modified21 July 2025
SubmitterAdnan
DownloadsMolfile
FormulaC41H42N2O4S
Net Charge0
Average Mass658.864
Monoisotopic Mass658.28653
SMILES[H][C@@]12CC[C@H](OC(C)=O)[C@@H]3Oc4c(NC(=O)CCSC(c5ccccc5)(c5ccccc5)c5ccccc5)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C41H42N2O4S/c1-27(44)46-35-21-19-32-34-26-28-18-20-33(38-37(28)40(32,39(35)47-38)23-24-43(34)2)42-36(45)22-25-48-41(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-18,20,32,34-35,39H,19,21-26H2,1-2H3,(H,42,45)/t32-,34+,35-,39-,40-/m0/s1
InChIKeyCURATZKXWRNFSM-JKDLXNOFSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
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)
6-AcMorHap (CHEBI:234596) has functional parent dihydromorphine (CHEBI:4575)
6-AcMorHap (CHEBI:234596) has role hapten (CHEBI:59174)
6-AcMorHap (CHEBI:234596) is a acetate ester (CHEBI:47622)
6-AcMorHap (CHEBI:234596) is a benzenes (CHEBI:22712)
6-AcMorHap (CHEBI:234596) is a morphinane alkaloid (CHEBI:25418)
6-AcMorHap (CHEBI:234596) is a organic heteropentacyclic compound (CHEBI:38164)
6-AcMorHap (CHEBI:234596) is a organic sulfide (CHEBI:16385)
6-AcMorHap (CHEBI:234596) is a secondary carboxamide (CHEBI:140325)
6-AcMorHap (CHEBI:234596) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
17-methyl-3-{3-[(triphenylmethyl)sulfanyl]propanamido}-5α-4,5-epoxymorphinan-6α-yl acetate
Citations