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CHEBI:168828 - Neopetasitenine

ChEBI IDCHEBI:168828
ChEBI NameNeopetasitenine
Stars
Last Modified28 February 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H29NO8
Net Charge0
Average Mass423.462
Monoisotopic Mass423.18932
SMILES[H][C@]12CCN(C)C/C=C(/COC(=O)[C@](C)(OC(C)=O)[C@H](C)C[C@]3(O[C@@H]3C)C(=O)O1)C2=O
InChIInChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1
InChIKeyRNNVXCSFOWGBQP-MWTIQZJTSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Neopetasitenine (CHEBI:168828) is a pyrrolizidine alkaloid (CHEBI:64948)
IUPAC Name 
[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
Manual XrefsDatabases
4944504ChemSpider
HMDB0030329HMDB
Registry NumbersSources
CAS:60409-51-0ChemIDplus