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CHEBI:206734 - Xylarenal A

ChEBI IDCHEBI:206734
ChEBI NameXylarenal A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O4
Net Charge0
Average Mass402.575
Monoisotopic Mass402.27701
SMILESC=C(C=O)[C@H]1C[C@]2(C)C(=CC1=O)[C@@H](OC(=O)CCCCCCCCC)CC[C@H]2C
InChIInChI=1S/C25H38O4/c1-5-6-7-8-9-10-11-12-24(28)29-23-14-13-19(3)25(4)16-20(18(2)17-26)22(27)15-21(23)25/h15,17,19-20,23H,2,5-14,16H2,1,3-4H3/t19-,20-,23+,25+/m1/s1
InChIKeySTMJKOIBKJGTDP-MLNLTJHKSA-N
Species of MetaboliteComponentSourceComments
Xylaria persicaria (ncbitaxon:323546) - PubMed (12098324)
ChEBI Ontology
Outgoing Relation(s)
Xylarenal A (CHEBI:206734) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-yl] decanoate
Manual XrefsDatabases
9433190ChemSpider