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CHEBI:210209 - Shimalactone A

ChEBI IDCHEBI:210209
ChEBI NameShimalactone A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O4
Net Charge0
Average Mass452.635
Monoisotopic Mass452.29266
SMILESC/C=C(\C)[C@@H](O)[C@@]1(C)[C@H](/C(C)=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)[C@]2(C)C=C(C)C=C(C)[C@@H]21
InChIInChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20-,21+,22+,24-,26+,27+,28+,29-/m0/s1
InChIKeyBNFUGVFXZSYVMT-HEGJJMKQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus stellatus (ncbitaxon:1549217) - DOI (10.1016/j.tet.2005.05.105)
ChEBI Ontology
Outgoing Relation(s)
Shimalactone A (CHEBI:210209) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
(1S,4S,6R,7S)-7-[(E)-2-[(1S,6R,7R,8R)-8-[(E,1R)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
Manual XrefsDatabases
9468924ChemSpider