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CHEBI:186493 - 7-Acetoxy-7,8-dihydrochlorovulone II

ChEBI IDCHEBI:186493
ChEBI Name7-Acetoxy-7,8-dihydrochlorovulone II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H33ClO6
Net Charge0
Average Mass440.964
Monoisotopic Mass440.19657
SMILES[H][C@]1([C@H](/C=C/CCCC(=O)OC)OC(C)=O)C(=O)C(Cl)=C[C@]1(O)C/C=C\CCCCC
InChIInChI=1S/C23H33ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1
InChIKeyLAWSLZINBLIPFW-NRPCDHBGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
7-Acetoxy-7,8-dihydrochlorovulone II (CHEBI:186493) is a clavulone (CHEBI:36092)
IUPAC Name 
methyl (E,7S)-7-acetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
Manual XrefsDatabases
LMFA03120057LIPID MAPS
9125494ChemSpider