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CHEBI:229135 - Heliosupine N-oxide

ChEBI IDCHEBI:229135
ChEBI NameHeliosupine N-oxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H31NO8
Net Charge0
Average Mass413.467
Monoisotopic Mass413.20497
SMILES[H][C@]12C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)=CC[N+]1([O-])CC[C@@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+,21?/m0/s1
InChIKeyKDJGEXAPDZNXSD-MIFYRBSSSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Heliosupine N-oxide (CHEBI:229135) is a citraconoyl group (CHEBI:23315)
IUPAC Name 
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
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115009285ChemSpider