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CHEBI:213122 - Xylarenal B

ChEBI IDCHEBI:213122
ChEBI NameXylarenal B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O5
Net Charge0
Average Mass418.574
Monoisotopic Mass418.27192
SMILESC=C(C=O)[C@H]1C[C@@]2(C)[C@H](C)CC[C@H](OC(=O)CCCCCCCCC)C23OC3C1=O
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20+,23?,24+,25?/m1/s1
InChIKeyCAFODEOZJJUIRL-LPQHCYBDSA-N
Species of MetaboliteComponentSourceComments
Xylaria persicaria (ncbitaxon:323546) - PubMed (12098324)
ChEBI Ontology
Outgoing Relation(s)
Xylarenal B (CHEBI:213122) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate
Manual XrefsDatabases
78440483ChemSpider