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CHEBI:223398 - Compactin acid ethyl ester

ChEBI IDCHEBI:223398
ChEBI NameCompactin acid ethyl ester
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O6
Net Charge0
Average Mass436.589
Monoisotopic Mass436.28249
SMILESCCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C25H40O6/c1-5-16(3)25(29)31-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-19(26)14-20(27)15-23(28)30-6-2/h8,10-11,16-17,19-22,24,26-27H,5-7,9,12-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKeyKCCMJEKBHKZTPK-RVTXAWHXSA-N
Species of MetaboliteComponentSourceComments
Penicillium javanicum (ncbitaxon:28578) - PubMed (15387665)
ChEBI Ontology
Outgoing Relation(s)
Compactin acid ethyl ester (CHEBI:223398) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
ethyl (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
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24690831ChemSpider