Dataset

Simvastatin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU112802 contains the MS2 mass spectrum of Simvastatin with the InChIkey RYMZZMVNJRMUDD-HGQWONQESA-N.

Chemical Information

molecular Image
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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
SMILES CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
InChI Key RYMZZMVNJRMUDD-HGQWONQESA-N
Molecular Formula C25H38O5
Exact Mass 418.272 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU112802
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Author
Maintainer
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MetadataPublished 2015-09-22
Related Molecule
  • [(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
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000003780893 ZINC
    simvastatin DailyMed
    HMDB0005007 Human Metabolome Database
    39735 Brenda
    2311 Brenda
    MCULE-8390617062 Mcule
    SCHEMBL2471 SureChEMBL
    20168321 NMRShiftDB
    54454 PubChem
    14929313 PubChem: Thomson Pharma
    PD001216 ProbesDrugs
    AGG2FN16EV FDA SRS
    DB00641 DrugBank
    14831549 PubChem: Thomson Pharma
    LSM-2492 LINCS
    79902-63-9 ACToR
    PA451363 PharmGKB
    Simvastatin(Zocor) Selleck
    simvastatin Atlas
    36754543 eMolecules
    2724261 eMolecules
    11021557 eMolecules
    12013879 PubChem: Drugs of the Future
    SAM002589969 NIH Clinical Collection
    9150 ChEBI
    CHEMBL1064 ChEMBL
    217314 Brenda
    SIMVASTATIN DailyMed
    50139181 BindingDB
    230091 Brenda
    FLOLIPID rxnorm
    ZOCOR rxnorm
    SIMVASTATIN rxnorm
    ZOCOR clinicaltrials
    C10AA01 clinicaltrials
    MK-0733 clinicaltrials
    MK-733 clinicaltrials
    SIMVASTATIN clinicaltrials
    HY-17502 MedChemExpress
    DTXSID0023581 EPA CompTox Dashboard
    2445 DrugCentral
    2955 Guide to Pharmacology
    J152.218C Nikkaji
    EJEQAL CCDC
    230090 Brenda
    The data in this table is sourced from UniChem at EBI.