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CHEBI:234496 - 14-AmidoHerHap

ChEBI IDCHEBI:234496
ChEBI Name14-AmidoHerHap
Stars
DefinitionA morphinane alkaloid that is dihydromorphine in which the hydroxy group at position 6S is substituted by an acetyloxy group and the hydrogen at position 14 is substituted by a 3-(tritylthio)propenamido group. It is a heroin hapten.
Last Modified23 June 2025
SubmitterAdnan
DownloadsMolfile
FormulaC41H42N2O5S
Net Charge0
Average Mass674.863
Monoisotopic Mass674.28144
SMILESCC(=O)O[C@H]1CC[C@@]2(NC(=O)CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C41H42N2O5S/c1-27(44)47-33-20-22-40(34-26-28-18-19-32(45)37-36(28)39(40,38(33)48-37)23-24-43(34)2)42-35(46)21-25-49-41(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,33-34,38,45H,20-26H2,1-2H3,(H,42,46)/t33-,34+,38-,39-,40+/m0/s1
InChIKeyPYCVPSNQUOGXRF-KKZHGYSASA-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)
14-AmidoHerHap (CHEBI:234496) has role hapten (CHEBI:59174)
14-AmidoHerHap (CHEBI:234496) is a acetate ester (CHEBI:47622)
14-AmidoHerHap (CHEBI:234496) is a benzenes (CHEBI:22712)
14-AmidoHerHap (CHEBI:234496) is a morphinane alkaloid (CHEBI:25418)
14-AmidoHerHap (CHEBI:234496) is a organic heteropentacyclic compound (CHEBI:38164)
14-AmidoHerHap (CHEBI:234496) is a organic sulfide (CHEBI:16385)
14-AmidoHerHap (CHEBI:234496) is a secondary carboxamide (CHEBI:140325)
14-AmidoHerHap (CHEBI:234496) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
3-hydroxy-17-methyl-14-{3-[(triphenylmethyl)sulfanyl]propanamido}-5α-4,5-epoxymorphinan-6α-yl acetate
Synonym  Source
(4aS,7S,7aR,12bR)-9-hydroxy-3-methyl-4a-(3-(tritylthio)propanamido)-2,3,4,4a,5,6,7,7aoctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl acetateChEBI
Citations