Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69384
Common Name:	gamma-Coniceine
Systematic Name:	6-propyl-2,3,4,5-tetrahydropyridine
RefMet Name:	gamma-Coniceine
Synonyms:	gamma-Conicein; Pyridine, 2,3,4,5-tetrahydro-6-propyl-; 2,3,4,5-Tetrahydro-6-propylpyridine; BRN 0106092 [PubChem Synonyms]
Exact Mass:	125.1204 (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:	C8H15N
InChIKey:	PQSOVRNZJIENNW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Hydropyridines
ClassyFire direct parent:	Tetrahydropyridines
SMILES:	CCCC1=NCCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442632
CHEBI ID:	10561
KEGG ID:	C10138
EPA CompTox DB:	DTXCID4089363
Plant Metabolite Hub(Pmhub):	MS000021413

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.