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CHEBI:224889 - Aphidicolin A44

ChEBI IDCHEBI:224889
ChEBI NameAphidicolin A44
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILESCC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1[C@@H](O)C2=CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]13C
InChIInChI=1S/C22H34O6/c1-13(24)28-12-22(27)9-8-21-10-15(22)18(26)14(21)4-5-16-19(2,11-23)17(25)6-7-20(16,21)3/h4,15-18,23,25-27H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKeyLCZDGXVDXHCUQA-JHSHEYHPSA-N
Species of MetaboliteComponentSourceComments
Botryotinia (ncbitaxon:40558) - PubMed (31403790)
ChEBI Ontology
Outgoing Relation(s)
Aphidicolin A44 (CHEBI:224889) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1R,2S,5R,6R,7R,11R,12S,13R)-5,11,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-9-enyl]methyl acetate
Manual XrefsDatabases
78966211ChemSpider