Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67412
Common Name:	Gallopamil
Systematic Name:	5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
RefMet Name:	Gallopamil
Synonyms:	Galopamilo [INN-Spanish]; Gallopamillum [INN-Latin]; D 600; D600 [PubChem Synonyms]
Exact Mass:	484.2937 (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:	C28H40N2O5
InChIKey:	XQLWNAFCTODIRK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylbutylamines
ClassyFire direct parent:	Phenylbutylamines
SMILES:	CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1cc(c(c(c1)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1234
CHEBI ID:	34772
HMDB ID:	HMDB0252599
KEGG ID:	C13764
EPA CompTox DB:	DTXCID3025172
Plant Metabolite Hub(Pmhub):	MS000023357

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.