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CHEBI:199853 - Monacolin O

ChEBI IDCHEBI:199853
ChEBI NameMonacolin O
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O8
Net Charge0
Average Mass468.587
Monoisotopic Mass468.27232
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)C2=CC(=O)[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@H]21
InChIInChI=1S/C25H40O8/c1-6-13(2)25(31)33-21-9-14(3)24(30)19-12-20(28)15(4)18(23(19)21)8-7-16(26)10-17(27)11-22(29)32-5/h12-18,21,23-24,26-27,30H,6-11H2,1-5H3/t13?,14-,15-,16+,17+,18+,21+,23-,24-/m1/s1
InChIKeyYGYWCCFAWCDWKW-HGRHQEBXSA-N
Species of MetaboliteComponentSourceComments
Monascus purpureus (ncbitaxon:5098) - PubMed (23659665)
ChEBI Ontology
Outgoing Relation(s)
Monacolin O (CHEBI:199853) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
methyl (3S,5S)-7-[(1R,2R,5R,6R,8S,8aR)-5-hydroxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate