Dataset

Simvastatin

This MassBank record with Accession MSBNK-Athens_Univ-AU112803 contains the MS2 mass spectrum of Simvastatin with the InChIkey RYMZZMVNJRMUDD-HGQWONQESA-N.

Chemical Info

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

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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-AU112803
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:47:54.754059
MetadataModified	2024-01-11T09:47:54.895658
MetadataPublished	2015-09-22

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2311	Brenda
HMDB0005007	Human Metabolome Database
simvastatin	DailyMed
217314	Brenda
39735	Brenda
MK-0733	clinicaltrials
MK-733	clinicaltrials
HY-17502	MedChemExpress
DTXSID0023581	EPA CompTox Dashboard
2445	DrugCentral
ZINC000003780893	ZINC
50139181	BindingDB
SIMVASTATIN	DailyMed
230090	Brenda
230091	Brenda
ZOCOR	rxnorm
FLOLIPID	rxnorm
SIMVASTATIN	rxnorm
SIMVASTATIN	clinicaltrials
ZOCOR	clinicaltrials
C10AA01	clinicaltrials
54454	PubChem
14929313	PubChem: Thomson Pharma
PD001216	ProbesDrugs
simvastatin	Atlas
DB00641	DrugBank
14831549	PubChem: Thomson Pharma
LSM-2492	LINCS
79902-63-9	ACToR
PA451363	PharmGKB
Simvastatin(Zocor)	Selleck
AGG2FN16EV	FDA SRS
2955	Guide to Pharmacology
SCHEMBL2471	SureChEMBL
MCULE-8390617062	Mcule
EJEQAL	CCDC
20168321	NMRShiftDB
J152.218C	Nikkaji
12013879	PubChem: Drugs of the Future
9150	ChEBI
SAM002589969	NIH Clinical Collection
CHEMBL1064	ChEMBL
36754543	eMolecules
2724261	eMolecules
11021557	eMolecules
The data in this table is sourced from UniChem at EBI.