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CHEBI:217401 - Pestabacillin A

ChEBI IDCHEBI:217401
ChEBI NamePestabacillin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC15H26O3
Net Charge0
Average Mass254.370
Monoisotopic Mass254.18819
SMILESC[C@H]1CC[C@@H]2[C@H]1[C@@H]([C@@H](C)C(=O)O)CCC[C@@]2(C)O
InChIInChI=1S/C15H26O3/c1-9-6-7-12-13(9)11(10(2)14(16)17)5-4-8-15(12,3)18/h9-13,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13+,15+/m0/s1
InChIKeyHQEHOUBUOJUOIA-FSTWUICMSA-N
ChEBI Ontology
Outgoing Relation(s)
Pestabacillin A (CHEBI:217401) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(2R)-2-[(3S,3aR,4S,8R,8aR)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-4-yl]propanoic acid
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