RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0118352 | |
---|---|---|
RefMet name | Simvastatin | |
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 | |
Synonyms | PubChem Synonyms | |
Exact mass | 418.271925 (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 |
Formula | C25H38O5 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 42962 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=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 | |
InChIKey | RYMZZMVNJRMUDD-HGQWONQESA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CCC(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 Class | Organoheterocyclic compounds | |
Main Class | Delta valerolactones | |
Sub Class | Delta valerolactones | |
Distribution of Simvastatin in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Simvastatin | |
External Links | ||
Pubchem CID | 54454 | |
ChEBI ID | 9150 | |
HMDB ID | HMDB0005007 | |
Chemspider ID | 49179 | |
MetaCyc ID | CPD66-17 | |
EPA CompTox | DTXCID80208643 | |
Spectral data for Simvastatin standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |