Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43588
Common Name:	Lopinavir
Systematic Name:	(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	628.3625 (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:	C37H48N4O5
InChIKey:	KJHKTHWMRKYKJE-SUGCFTRWSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Valine and derivatives [C0004310]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)N1CCCNC1=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92727
HMDB ID:	HMDB0015539
KEGG ID:	C12871
Chemspider ID:	83706
EPA CompTox DB:	DTXCID80210100
Plant Metabolite Hub(Pmhub):	MS000004806

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