Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71825
Common Name:	Benazeprilat
Systematic Name:	(2S)-2-[[(3S)-1-(carboxymethyl)-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenyl-butyric acid
RefMet Name:	Benazeprilat
Synonyms:	[PubChem Synonyms]
Exact Mass:	396.1690 (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:	C22H24N2O5
InChIKey:	MADRIHWFJGRSBP-ROUUACIJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzazepines [C0000293]
ClassyFire subclass:	Benzazepines [C0000293]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc(cc1)CC[C@@H](C(=O)O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5463984
HMDB ID:	HMDB0060582
Plant Metabolite Hub(Pmhub):	MS000028714

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