CHEBI:224712 - Aphidicolin A12

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aphidicolin A12
ChEBI ID CHEBI:224712
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H36O6
Net Charge 0
Average Mass 396.524
Monoisotopic Mass 396.25119
InChI InChI=1S/C22H36O6/c1-13(24)28-12-22(27)7-6-21-10-15(22)8-14(21)9-16(25)18-19(2,11-23)17(26)4-5-20(18,21)3/h14-18,23,25-27H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19-,20+,21+,22+/m1/s1
InChIKey YYDRYRWTPMCVJM-SZYTVDRKSA-N
SMILES O=C(OC[C@]1(O)[C@H]2C[C@@]3([C@@]4([C@H]([C@@]([C@H](O)CC4)(CO)C)[C@@H](C[C@H]3C2)O)C)CC1)C
Metabolite of Species Details
Botryotinia (NCBI:txid40558) See: PubMed
ChEBI Ontology
Outgoing Aphidicolin A12 (CHEBI:224712) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1S,2S,5R,6R,7R,8R,10R,12R,13R)-5,8,13-trihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
Manual Xref Database
78966179 ChemSpider
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