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CHEBI:224653 - Secochalasin A

ChEBI IDCHEBI:224653
ChEBI NameSecochalasin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H37NO6
Net Charge0
Average Mass447.572
Monoisotopic Mass447.26209
SMILESCOC(=O)CC/C(C)=C/[C@H]1C=C(C)[C@@H](C)[C@H]2[C@H](CC(C)C)NC(=O)[C@]21C(=O)CCC(=O)O
InChIInChI=1S/C25H37NO6/c1-14(2)11-19-23-17(5)16(4)13-18(12-15(3)7-10-22(30)32-6)25(23,24(31)26-19)20(27)8-9-21(28)29/h12-14,17-19,23H,7-11H2,1-6H3,(H,26,31)(H,28,29)/b15-12+/t17-,18+,19+,23+,25-/m1/s1
InChIKeyUBYJJKLHALKIBE-VGTUEEEGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus micronesiensis (ncbitaxon:1507543) - PubMed (31419139)
ChEBI Ontology
Outgoing Relation(s)
Secochalasin A (CHEBI:224653) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
4-[(1S,3aS,4S,7S,7aR)-4-[(E)-5-methoxy-2-methyl-5-oxopent-1-enyl]-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoic acid