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CHEBI:169474 - Eremopetasin sulfoxide

ChEBI IDCHEBI:169474
ChEBI NameEremopetasin sulfoxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H26O4S
Net Charge0
Average Mass350.480
Monoisotopic Mass350.15518
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\S(C)=O)[C@@H]2C
InChIInChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+,24?/m0/s1
InChIKeyPUIKQNUXMJPABH-XEJPENRXSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Eremopetasin sulfoxide (CHEBI:169474) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulinylprop-2-enoate