Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67456
Common Name:	ZINC03872753
Systematic Name:	1,2,3,6-tetrahydropyridine-5-carboxylic acid
RefMet Name:	Guvacine
Synonyms:	Guvacine; 1,2,5,6-tetrahydropyridine-3-carboxylic acid; 1,2,5,6-Tetrahydro-3-pyridinecarboxylic 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:	QTDZOWFRBNTPQR-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
SMILES:	C1C=C(CNC1)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:	3532
CHEBI ID:	5576
KEGG ID:	C10149
Plant Metabolite Hub(Pmhub):	MS000021423
PhytoHub ID:	PHUB000841

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.