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CHEBI:217000 - Botryotin A

ChEBI IDCHEBI:217000
ChEBI NameBotryotin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O5
Net Charge0
Average Mass378.509
Monoisotopic Mass378.24062
SMILESCC(=O)OC[C@@]1(O)CC[C@@H]2C3=C(CC[C@H]4[C@](C)(CO)[C@H](O)CC[C@]34C)C[C@H]21
InChIInChI=1S/C22H34O5/c1-13(24)27-12-22(26)9-6-15-16(22)10-14-4-5-17-20(2,19(14)15)8-7-18(25)21(17,3)11-23/h15-18,23,25-26H,4-12H2,1-3H3/t15-,16+,17+,18+,20-,21-,22-/m0/s1
InChIKeyJXPYANFTZBPENQ-JLIUZTLYSA-N
Species of MetaboliteComponentSourceComments
Botrytis cinerea (ncbitaxon:40559) - PubMed (31880464)
ChEBI Ontology
Outgoing Relation(s)
Botryotin A (CHEBI:217000) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
[(2S,5R,6R,7R,12R,13R,16S)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[8.6.0.02,7.012,16]hexadec-1(10)-enyl]methyl acetate