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CHEBI:169680 - Eremopetasitenin A2

ChEBI IDCHEBI:169680
ChEBI NameEremopetasitenin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O6S
Net Charge0
Average Mass396.505
Monoisotopic Mass396.16066
SMILESCOC1C2(C)C(CCC(OC(=O)/C=C/SC)C2C)CC23OC(=O)C(C)C12O3
InChIInChI=1S/C20H28O6S/c1-11-14(24-15(21)8-9-27-5)7-6-13-10-19-20(26-19,12(2)16(22)25-19)17(23-4)18(11,13)3/h8-9,11-14,17H,6-7,10H2,1-5H3/b9-8+
InChIKeyULNGGZOBSDELFB-CMDGGOBGSA-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)
Eremopetasitenin A2 (CHEBI:169680) is a naphthofuran (CHEBI:39270)
IUPAC Name 
(2-methoxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-5-yl) (E)-3-methylsulanylprop-2-enoate
Manual XrefsDatabases
HMDB0030900HMDB
35013282ChemSpider