Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57169
Common Name:	(S)-1-piperideine-6-carboxylic acid
Systematic Name:	(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid
RefMet Name:	(S)-1-Piperideine-6-carboxylic acid
Synonyms:	(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid; Delta(1)-piperideine-6-L-carboxylic acid [PubChem Synonyms]
Exact Mass:	127.0633 (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:	C6H9NO2
InChIKey:	CSDPVAKVEWETFG-YFKPBYRVSA-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:	Alpha amino acids and derivatives [C0000060]
Massbank MS spectra:	View MS spectra
SMILES:	C1CC=N[C@@H](C1)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:	24771808
CHEBI ID:	49014
HMDB ID:	HMDB0012130
KEGG ID:	C00450
Plant Metabolite Hub(Pmhub):	MS000009603

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	123.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.66 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.98
Molar Refractivity:	34.28
Fraction sp3 Carbons:	0.67
sp3 Carbons:	4

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