Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67841
Common Name:	Selfotel
Systematic Name:	(2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid
RefMet Name:	Selfotel
Synonyms:	CGS 19755; CGS-19755; CPDD 0027; 2-Piperidinecarboxylic acid, 4-(phosphonomethyl)-, cis-; (2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid [PubChem Synonyms]
Exact Mass:	223.0610 (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:	C7H14NO5P
InChIKey:	LPMRCCNDNGONCD-RITPCOANSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acids
SMILES:	C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68736
CHEBI ID:	34973
KEGG ID:	C13735
EPA CompTox DB:	DTXCID00209970
Plant Metabolite Hub(Pmhub):	MS000023333

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.