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CHEBI:221984 - Nocuolactylate A

ChEBI IDCHEBI:221984
ChEBI NameNocuolactylate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H53ClN2O6
Net Charge0
Average Mass585.226
Monoisotopic Mass584.35922
SMILESCCCCCC1=NN(C(=O)CCOC(=O)[C@H](C)OC(=O)C/C=C/CCCCCCCCCl)O[C@H](CCCCC)C1
InChIInChI=1S/C31H53ClN2O6/c1-4-6-15-19-27-25-28(20-16-7-5-2)40-34(33-27)29(35)22-24-38-31(37)26(3)39-30(36)21-17-13-11-9-8-10-12-14-18-23-32/h13,17,26,28H,4-12,14-16,18-25H2,1-3H3/b17-13+/t26-,28+/m0/s1
InChIKeyABZLAAWMNHBHEK-GCYRPIBMSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspecies LEGE 06071 (ncbitaxon:2777965) - PubMed (33599093)
ChEBI Ontology
Outgoing Relation(s)
Nocuolactylate A (CHEBI:221984) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] (E)-12-chlorododec-3-enoate
Manual XrefsDatabases
103885832ChemSpider