RefMet Compound Details

Created with Raphaƫl 2.1.0HOOHOOO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0118352
RefMet nameSimvastatin
Systematic name(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
SynonymsPubChem Synonyms
Exact mass418.271925 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC25H38O5View other entries in RefMet with this formula
Molecular descriptors
Molfile42962 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,2
3,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyRYMZZMVNJRMUDD-HGQWONQESA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganoheterocyclic compounds
Main ClassDelta valerolactones
Sub ClassDelta valerolactones
Distribution of Simvastatin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Simvastatin
External Links
Pubchem CID54454
ChEBI ID9150
HMDB IDHMDB0005007
Chemspider ID49179
MetaCyc IDCPD66-17
EPA CompToxDTXCID80208643
Spectral data for Simvastatin standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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