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CHEBI:186450 - clavulolactone I

ChEBI IDCHEBI:186450
ChEBI Nameclavulolactone I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O5
Net Charge0
Average Mass372.461
Monoisotopic Mass372.19367
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@H]1CCC(=O)O1
InChIInChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22-/m0/s1
InChIKeyHSBZTFDKHKMFDC-KJXWGCRCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
clavulolactone I (CHEBI:186450) is a clavulone (CHEBI:36092)
IUPAC Name 
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2R)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate
Manual XrefsDatabases
4446350ChemSpider
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