Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68535
Common Name:	Bz-Arg-OEt
Systematic Name:	ethyl (2R)-2-benzamido-5-guanidino-pentanoate
RefMet Name:	Bz-Arg-OEt
Synonyms:	AC1L97K5; C01670; ethyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate [PubChem Synonyms]
Exact Mass:	306.1692 (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:	C15H22N4O3
InChIKey:	YQDHCCVUYCIGSW-GFCCVEGCSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hippuric acids and derivatives [C0000179]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439543
CHEBI ID:	3251
HMDB ID:	HMDB0249494
KEGG ID:	C01670
Plant Metabolite Hub(Pmhub):	MS000007150

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