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CHEBI:225016 - Aphidicolin A68

ChEBI IDCHEBI:225016
ChEBI NameAphidicolin A68
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O5
Net Charge0
Average Mass360.450
Monoisotopic Mass360.19367
SMILESCC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC(=O)C1=C(C)C(=O)CC[C@@]13C
InChIInChI=1S/C21H28O5/c1-12-16(23)4-5-19(3)18(12)17(24)9-14-8-15-10-20(14,19)6-7-21(15,25)11-26-13(2)22/h14-15,25H,4-11H2,1-3H3/t14-,15-,19+,20+,21+/m1/s1
InChIKeyNVWPECNLPBBETL-FTWGMDGFSA-N
Species of MetaboliteComponentSourceComments
Botryotinia (ncbitaxon:40558) - PubMed (31403790)
ChEBI Ontology
Outgoing Relation(s)
Aphidicolin A68 (CHEBI:225016) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1S,2R,10R,12R,13R)-13-hydroxy-2,6-dimethyl-5,8-dioxo-13-tetracyclo[10.3.1.01,10.02,7]hexadec-6-enyl]methyl acetate
Manual XrefsDatabases
78966235ChemSpider