CHEBI:224835 - Aphidicolin A34

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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 A34
ChEBI ID CHEBI:224835
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32O6
Net Charge 0
Average Mass 392.492
Monoisotopic Mass 392.21989
InChI InChI=1S/C22H32O6/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/h8,14,16-17,23,25,27H,4-7,9-12H2,1-3H3/t14-,16-,17+,19+,20+,21+,22+/m1/s1
InChIKey HKQRATBXYHGJHS-YAZYWOMSSA-N
SMILES O=C1[C@]([C@H]2[C@]([C@]34C(=C[C@H](C3)[C@@](CC4)(O)COC(=O)C)[C@@H](C2)O)(C)CC1)(CO)C
Metabolite of Species Details
Botryotinia (NCBI:txid40558) See: PubMed
ChEBI Ontology
Outgoing Aphidicolin A34 (CHEBI:224835) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1R,2S,6R,7R,9R,12S,13R)-9,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-5-oxo-13-tetracyclo[10.3.1.01,10.02,7]hexadec-10-enyl]methyl acetate
Manual Xref Database
78966201 ChemSpider
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