CHEBI:224869 - Aphidicolin A40

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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 A40
ChEBI ID CHEBI:224869
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(23)28-12-22(27)9-8-21-11-15(22)10-14(21)4-5-16-19(21,2)7-6-17(24)20(16,3)18(25)26/h10,15-17,24,27H,4-9,11-12H2,1-3H3,(H,25,26)/t15-,16-,17-,19+,20+,21+,22+/m1/s1
InChIKey FRMDUQCTSZKXQF-OARMXLMKSA-N
SMILES O=C(O)[C@@]1([C@H](O)CC[C@]2([C@H]1CCC=3[C@@]24CC[C@](O)(COC(=O)C)[C@@H](C4)C3)C)C
Metabolite of Species Details
Botryotinia (NCBI:txid40558) See: PubMed
ChEBI Ontology
Outgoing Aphidicolin A40 (CHEBI:224869) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1S,2S,5R,6S,7R,12S,13R)-13-(acetyloxymethyl)-5,13-dihydroxy-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-10-ene-6-carboxylic acid
Manual Xref Database
78966207 ChemSpider
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