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CHEBI:234598 - DiAmHap

ChEBI IDCHEBI:234598
ChEBI NameDiAmHap
Stars
DefinitionA morphinane alkaloid that is dihydromorphine in which the hydroxy groups at position 3 and 6S are replaced by acetamido 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
FormulaC46H52N4O4S
Net Charge0
Average Mass757.013
Monoisotopic Mass756.37093
SMILES[H][C@@]12CC[C@H](NC(C)=O)[C@@H]3Oc4c(NC(C)=O)ccc5c4[C@@]31CCN(CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]2C5
InChIInChI=1S/C46H52N4O4S/c1-31(51)48-38-22-20-33-30-40-37-21-23-39(49-32(2)52)44-45(37,42(33)43(38)54-44)25-28-50(40)27-13-12-26-47-41(53)24-29-55-46(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-11,14-20,22,37,39-40,44H,12-13,21,23-30H2,1-2H3,(H,47,53)(H,48,51)(H,49,52)/t37-,39-,40+,44-,45-/m0/s1
InChIKeyUNTMJXHOWSADLJ-NAPMIUROSA-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)
DiAmHap (CHEBI:234598) has functional parent dihydromorphine (CHEBI:4575)
DiAmHap (CHEBI:234598) has role hapten (CHEBI:59174)
DiAmHap (CHEBI:234598) is a acetamides (CHEBI:22160)
DiAmHap (CHEBI:234598) is a benzenes (CHEBI:22712)
DiAmHap (CHEBI:234598) is a morphinane alkaloid (CHEBI:25418)
DiAmHap (CHEBI:234598) is a organic heteropentacyclic compound (CHEBI:38164)
DiAmHap (CHEBI:234598) is a organic sulfide (CHEBI:16385)
DiAmHap (CHEBI:234598) is a secondary carboxamide (CHEBI:140325)
DiAmHap (CHEBI:234598) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-[4-(3,6α-diacetamido-5α-4,5-epoxymorphinan-17-yl)butyl]-3-[(triphenylmethyl)sulfanyl]propanamide
Citations