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CHEBI:217014 - Botryotin C

ChEBI IDCHEBI:217014
ChEBI NameBotryotin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILESCC(=O)OC[C@@]1(O)CC[C@]23CC[C@H]4[C@](C)(CO)[C@H](O)CC[C@]4(C)C2=C[C@H]1[C@H]3O
InChIInChI=1S/C22H34O6/c1-13(24)28-12-22(27)9-8-21-7-4-15-19(2,16(21)10-14(22)18(21)26)6-5-17(25)20(15,3)11-23/h10,14-15,17-18,23,25-27H,4-9,11-12H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+,22-/m0/s1
InChIKeyISDNAYJHEUWYFM-HEPFSLRFSA-N
Species of MetaboliteComponentSourceComments
Botrytis cinerea (ncbitaxon:40559) - PubMed (31880464)
ChEBI Ontology
Outgoing Relation(s)
Botryotin C (CHEBI:217014) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate
Manual XrefsDatabases
81363749ChemSpider