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CHEBI:169041 - simvastatin hydroxy acid

ChEBI IDCHEBI:169041
ChEBI Namesimvastatin hydroxy acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O6
Net Charge0
Average Mass436.589
Monoisotopic Mass436.28249
SMILES[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)C(C)(C)CC)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyXWLXKKNPFMNSFA-HGQWONQESA-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)
simvastatin hydroxy acid (CHEBI:169041) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Manual XrefsDatabases
DB14714DrugBank
58263ChemSpider
C21581KEGG COMPOUND
SIMPDBeChem
HMDB0061047HMDB
Registry NumbersSources
CAS:121009-77-6ChemIDplus