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CHEBI:142836 - O-acetyl-15α-stemmadenine

ChEBI IDCHEBI:142836
ChEBI NameO-acetyl-15α-stemmadenine
Stars
ASCII NameO-acetyl-15alpha-stemmadenine
DefinitionAn acetate ester resulting from the formal condensation of the hydroxy group of 15α-stemmadenine with the carboxy group of acetic acid.
Last Modified3 January 2019
SubmitterAdnan
DownloadsMolfile
FormulaC23H28N2O4
Net Charge0
Average Mass396.487
Monoisotopic Mass396.20491
SMILES[H][C@@]12CCN(CCc3c(nc4ccccc34)[C@@]1(COC(C)=O)C(=O)OC)C/C2=C/C
InChIInChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1
InChIKeyZNCUMLJVNWXVLT-ISNKGDJGSA-N
Roles Classification
Biological Role:
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)
O-acetyl-15α-stemmadenine (CHEBI:142836) is a acetate ester (CHEBI:47622)
O-acetyl-15α-stemmadenine (CHEBI:142836) is a methyl ester (CHEBI:25248)
O-acetyl-15α-stemmadenine (CHEBI:142836) is a monoterpenoid indole alkaloid (CHEBI:65323)
O-acetyl-15α-stemmadenine (CHEBI:142836) is a organic heterotetracyclic compound (CHEBI:38163)
O-acetyl-15α-stemmadenine (CHEBI:142836) is conjugate base of O-acetyl-15α-stemmadenine(1+) (CHEBI:142673)
Incoming Relation(s)
O-acetyl-15α-stemmadenine(1+) (CHEBI:142673) is conjugate acid of O-acetyl-15α-stemmadenine (CHEBI:142836)
IUPAC Name 
methyl (5E,6S,7S)-7-(acetoxymethyl)-5-ethylidene-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate
Citations