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CHEBI:227778 - Thomimarine B

ChEBI IDCHEBI:227778
ChEBI NameThomimarine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H24O3
Net Charge0
Average Mass252.354
Monoisotopic Mass252.17254
SMILESCC1=CC(=O)C[C@]2(C)CCC(C(C)(O)CO)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-10-6-12(17)8-14(2)5-4-11(7-13(10)14)15(3,18)9-16/h6,11,13,16,18H,4-5,7-9H2,1-3H3/t11?,13-,14-,15?/m0/s1
InChIKeyFVQAXLIFHAYVPZ-IFFKYPLHSA-N
Species of MetaboliteComponentSourceComments
Penicillium thomii (ncbitaxon:36647) - DOI (10.1016/j.phytol.2015.10.011)
ChEBI Ontology
Outgoing Relation(s)
Thomimarine B (CHEBI:227778) is a eudesmane sesquiterpenoid (CHEBI:62508)
IUPAC Name 
(4aR,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Manual XrefsDatabases
78442250ChemSpider