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CHEBI:184053 - Heliotrine n-oxide

ChEBI IDCHEBI:184053
ChEBI NameHeliotrine n-oxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H27NO6
Net Charge0
Average Mass329.393
Monoisotopic Mass329.18384
SMILES[H][C@]12C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)=CC[N+]1([O-])CC[C@@H]2O
InChIInChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
InChIKeyQSTHEUSPIBEICI-MCAMCBDESA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
ChEBI Ontology
Outgoing Relation(s)
Heliotrine n-oxide (CHEBI:184053) is a citraconoyl group (CHEBI:23315)
IUPAC Name 
[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
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4511279ChemSpider