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CHEBI:224818 - Aphidicolin A31

ChEBI IDCHEBI:224818
ChEBI NameAphidicolin A31
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILESCC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C=C2[C@@H](O)C[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]13C
InChIInChI=1S/C22H34O6/c1-13(24)28-12-22(27)7-6-21-10-14(22)8-15(21)16(25)9-17-19(2,11-23)18(26)4-5-20(17,21)3/h8,14,16-18,23,25-27H,4-7,9-12H2,1-3H3/t14-,16+,17+,18-,19+,20+,21+,22+/m1/s1
InChIKeyFZJYRVLKMJUXDU-PHHBAXLXSA-N
Species of MetaboliteComponentSourceComments
Botryotinia (ncbitaxon:40558) - PubMed (31403790)
ChEBI Ontology
Outgoing Relation(s)
Aphidicolin A31 (CHEBI:224818) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1R,2S,5R,6R,7R,9S,12S,13R)-5,9,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate
Manual XrefsDatabases
78966198ChemSpider