BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Simvastatin

Simvastatin synonyms

MK 733; MK-733; MK733; Simvastatin; Synvinolin; Zocor

Wikipedia:

Graphical representations:

Simvastatin image

View large 3D structure

Molecular Formula: C25H38O5

Natural Isotopic Abundance Mass: 418.56622

Mono-Isotopic Molecular Masses:

  • C12N14: 418.271924316
  • C13N14: 443.355795266
  • C12N15: 418.271924316
  • C13N15: 443.355795266

InChI String: 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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   54454
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773