EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212801 - (+)-6-O-demethylpestalotiopsin C

ChEBI IDCHEBI:212801
ChEBI Name(+)-6-O-demethylpestalotiopsin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H28O6
Net Charge0
Average Mass340.416
Monoisotopic Mass340.18859
SMILESCO[C@@H]1[C@H]2[C@H](O)O[C@@]3([C@@H](OC(C)=O)C/C(C)=C\[C@H]1O)[C@@H]2CC3(C)C
InChIInChI=1S/C18H28O6/c1-9-6-12(20)15(22-5)14-11-8-17(3,4)18(11,24-16(14)21)13(7-9)23-10(2)19/h6,11-16,20-21H,7-8H2,1-5H3/b9-6-/t11-,12-,13+,14+,15+,16-,18-/m1/s1
InChIKeyCPXYSVMVVCTVMY-HAPJAXJVSA-N
Species of MetaboliteComponentSourceComments
Ascotrichaspecies ZJ-M-5 (ncbitaxon:1217164) - PubMed (24878335)
ChEBI Ontology
Outgoing Relation(s)
(+)-6-O-demethylpestalotiopsin C (CHEBI:212801) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1S,2S,4Z,6R,7R,8S,9R,13R)-6,13-dihydroxy-7-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
Manual XrefsDatabases
78441322ChemSpider