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CHEBI:234597 - 6-PrOxyHap

ChEBI IDCHEBI:234597
ChEBI Name6-PrOxyHap
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DefinitionA morphinane alkaloid that is dihydromorphine in which the hydroxy groups at positions 3 and 6S have been replaced by {3-[(triphenylmethyl)sulfanyl]propanoyl}amino and 2-oxopropyl groups, respectively. It is a heroin hapten.
Last Modified21 July 2025
SubmitterAdnan
DownloadsMolfile
FormulaC42H44N2O3S
Net Charge0
Average Mass656.892
Monoisotopic Mass656.30726
SMILES[H][C@@]12CC[C@H](CC(C)=O)[C@@H]3Oc4c(NC(=O)CCSC(c5ccccc5)(c5ccccc5)c5ccccc5)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIInChI=1S/C42H44N2O3S/c1-28(45)26-30-18-20-34-36-27-29-19-21-35(39-38(29)41(34,40(30)47-39)23-24-44(36)2)43-37(46)22-25-48-42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-17,19,21,30,34,36,40H,18,20,22-27H2,1-2H3,(H,43,46)/t30-,34+,36-,40+,41+/m1/s1
InChIKeyOWPAFFBHXRWZHC-JMQOFWIRSA-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-PrOxyHap (CHEBI:234597) has functional parent dihydromorphine (CHEBI:4575)
6-PrOxyHap (CHEBI:234597) has role hapten (CHEBI:59174)
6-PrOxyHap (CHEBI:234597) is a benzenes (CHEBI:22712)
6-PrOxyHap (CHEBI:234597) is a methyl ketone (CHEBI:51867)
6-PrOxyHap (CHEBI:234597) is a morphinane alkaloid (CHEBI:25418)
6-PrOxyHap (CHEBI:234597) is a organic heteropentacyclic compound (CHEBI:38164)
6-PrOxyHap (CHEBI:234597) is a organic sulfide (CHEBI:16385)
6-PrOxyHap (CHEBI:234597) is a secondary carboxamide (CHEBI:140325)
6-PrOxyHap (CHEBI:234597) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-[17-methyl-6α-(2-oxopropyl)-5α-4,5-epoxymorphinan-3-yl]-3-[(triphenylmethyl)sulfanyl]propanamide
Citations