Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67782
Common Name:	Mibefradil
Systematic Name:	[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate
RefMet Name:	Mibefradil
Synonyms:	Posicor; Mibefradil [INN:BAN]; Mibefradil (INN); AC1L1TOE [PubChem Synonyms]
Exact Mass:	495.2897 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C29H38FN3O3
InChIKey:	HBNPJJILLOYFJU-VMPREFPWSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Tetralins
ClassyFire subclass:	Tetralins
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc1[nH]c2ccccc2n1)OC(=O)COC)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60663
CHEBI ID:	6920
HMDB ID:	HMDB0254702
KEGG ID:	C07222
EPA CompTox DB:	DTXCID70196989
Plant Metabolite Hub(Pmhub):	MS000019486

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.