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CHEBI:234599 - DiPrOxyHap

ChEBI IDCHEBI:234599
ChEBI NameDiPrOxyHap
Stars
DefinitionA morphinane alkaloid that is dihydromorphine in which the hydroxy groups at position 3 and 6S are replaced by 2-oxopropyl groups and the methyl group at position 17 is replaced by a 4-{3-[(triphenylmethyl)sulfanyl]propanamido}butyl group. It is a heroin hapten.
Last Modified21 July 2025
SubmitterAdnan
DownloadsMolfile
FormulaC48H54N2O4S
Net Charge0
Average Mass755.037
Monoisotopic Mass754.38043
SMILES[H][C@@]12CC[C@H](CC(C)=O)[C@@H]3Oc4c(CC(C)=O)ccc5c4[C@@]31CCN(CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]2C5
InChIInChI=1S/C48H54N2O4S/c1-33(51)30-36-21-20-35-32-42-41-23-22-37(31-34(2)52)46-47(41,44(35)45(36)54-46)25-28-50(42)27-13-12-26-49-43(53)24-29-55-48(38-14-6-3-7-15-38,39-16-8-4-9-17-39)40-18-10-5-11-19-40/h3-11,14-21,37,41-42,46H,12-13,22-32H2,1-2H3,(H,49,53)/t37-,41+,42-,46+,47+/m1/s1
InChIKeyNZRVKNDTHZGTQX-VUOLTNFASA-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)
DiPrOxyHap (CHEBI:234599) has functional parent dihydromorphine (CHEBI:4575)
DiPrOxyHap (CHEBI:234599) has role hapten (CHEBI:59174)
DiPrOxyHap (CHEBI:234599) is a benzenes (CHEBI:22712)
DiPrOxyHap (CHEBI:234599) is a diketone (CHEBI:46640)
DiPrOxyHap (CHEBI:234599) is a methyl ketone (CHEBI:51867)
DiPrOxyHap (CHEBI:234599) is a morphinane alkaloid (CHEBI:25418)
DiPrOxyHap (CHEBI:234599) is a organic heteropentacyclic compound (CHEBI:38164)
DiPrOxyHap (CHEBI:234599) is a organic sulfide (CHEBI:16385)
DiPrOxyHap (CHEBI:234599) is a secondary carboxamide (CHEBI:140325)
DiPrOxyHap (CHEBI:234599) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-{4-[3,6α-bis(2-oxopropyl)-5α-4,5-epoxymorphinan-17-yl]butyl}-3-[(triphenylmethyl)sulfanyl]propanamide
Citations