CHEBI:224879 - Aphidicolin A42

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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 A42
ChEBI ID CHEBI:224879
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32O5
Net Charge 0
Average Mass 376.493
Monoisotopic Mass 376.22497
InChI InChI=1S/C22H32O5/c1-14(24)27-13-22(26)9-8-21-11-16(22)10-15(21)4-5-17-19(2,12-23)18(25)6-7-20(17,21)3/h4-5,10,16-18,23,25-26H,6-9,11-13H2,1-3H3/t16-,17+,18-,19+,20+,21+,22+/m1/s1
InChIKey YSZOPKFZKQTCBL-ALHBQKHBSA-N
SMILES O=C(OC[C@]1(O)[C@@H]2C=C3C=C[C@@H]4[C@@]([C@]3(C2)CC1)(CC[C@H]([C@]4(CO)C)O)C)C
Metabolite of Species Details
Botryotinia (NCBI:txid40558) See: PubMed
ChEBI Ontology
Outgoing Aphidicolin A42 (CHEBI:224879) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1R,2S,5R,6R,7R,12S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadeca-8,10-dienyl]methyl acetate
Manual Xref Database
78966209 ChemSpider
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