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CHEBI:142769 - precondylocarpine acetate

ChEBI IDCHEBI:142769
ChEBI Nameprecondylocarpine acetate
Stars
DefinitionAn organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine.
Last Modified11 December 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H27N2O4
Net Charge+1
Average Mass395.479
Monoisotopic Mass395.19653
SMILES[H][C@]12CC[N+](=C/C1=C/C)CCc1c(nc3ccccc13)[C@@]2(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H27N2O4/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/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1
InChIKeyYCGQEMDBJBQBSW-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)
precondylocarpine acetate (CHEBI:142769) is a acetate ester (CHEBI:47622)
precondylocarpine acetate (CHEBI:142769) is a methyl ester (CHEBI:25248)
precondylocarpine acetate (CHEBI:142769) is a monoterpenoid indole alkaloid (CHEBI:65323)
precondylocarpine acetate (CHEBI:142769) is a organic cation (CHEBI:25697)
precondylocarpine acetate (CHEBI:142769) is a organic heterotetracyclic compound (CHEBI:38163)
IUPAC Name 
(5E,6S,7S)-7-(acetoxymethyl)-5-ethylidene-7-(methoxycarbonyl)-1,2,5,6,7,8-hexahydro-3,6-ethanoazonino[5,4-b]indol-3-ium
UniProt Name  Source
precondylocarpine acetateUniProt
Manual XrefsDatabases
CPD-21551MetaCyc
Citations