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CHEBI:206627 - Roubetaoellol B

ChEBI IDCHEBI:206627
ChEBI NameRoubetaoellol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O4
Net Charge0
Average Mass332.440
Monoisotopic Mass332.19876
SMILESCC(C)C1=C2C/C=C3/C(=O)O[C@]4(O)C[C@H](C)[C@H](C[C@@]2(C)C[C@@H]1O)[C@H]34
InChIInChI=1S/C20H28O4/c1-10(2)16-14-6-5-12-17-13(8-19(14,4)9-15(16)21)11(3)7-20(17,23)24-18(12)22/h5,10-11,13,15,17,21,23H,6-9H2,1-4H3/b12-5+/t11-,13-,15-,17-,19-,20+/m0/s1
InChIKeyWEFXSEUQARFDAB-ZPNDDTDNSA-N
Species of MetaboliteComponentSourceComments
Roussoella (ncbitaxon:63193) - PubMed (23692046)
ChEBI Ontology
Outgoing Relation(s)
Roubetaoellol B (CHEBI:206627) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(1S,3S,5S,9E,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
Manual XrefsDatabases
78437319ChemSpider