CHEBI:224818 - Aphidicolin A31

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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 A31
ChEBI ID CHEBI:224818
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O6
Net Charge 0
Average Mass 394.508
Monoisotopic Mass 394.23554
InChI InChI=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
InChIKey FZJYRVLKMJUXDU-PHHBAXLXSA-N
SMILES O=C(OC[C@]1(O)[C@@H]2C=C3[C@@H](O)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 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 Xref Database
78966198 ChemSpider
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