Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	209803
Common Name:	beta-Alanyl-L-lysine
Systematic Name:	(2S)-6-amino-2-(3-aminopropanoylamino)hexanoic acid
Synonyms:	beta-Ala-Lys [PubChem Synonyms]
Exact Mass:	217.1426 (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:	C9H19N3O3
InChIKey:	PLDCWKCPEXNWJH-ZETCQYMHSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Peptidomimetics
ClassyFire subclass:	Hybrid peptides
ClassyFire direct parent:	Hybrid peptides
Massbank MS spectra:	View MS spectra
SMILES:	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440638
CHEBI ID:	27749
HMDB ID:	HMDB0060442
KEGG ID:	C05341
Chemspider ID:	389523

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.