EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206438 - Thomimarine E

ChEBI IDCHEBI:206438
ChEBI NameThomimarine E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H24O2
Net Charge0
Average Mass236.355
Monoisotopic Mass236.17763
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@@H](C(C)CO)C[C@H]12
InChIInChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,11-12,14,16H,4-5,7-9H2,1-3H3/t11?,12-,14-,15-/m1/s1
InChIKeyNFJODOYPYNNEFO-ZJPTYJIISA-N
Species of MetaboliteComponentSourceComments
Penicillium thomii (ncbitaxon:36647) - DOI (10.1007/s10600-017-1972-9)
ChEBI Ontology
Outgoing Relation(s)
Thomimarine E (CHEBI:206438) is a eudesmane sesquiterpenoid (CHEBI:62508)
IUPAC Name 
(4aS,6R,8aR)-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Manual XrefsDatabases
62702369ChemSpider