Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45121
Common Name:	Tridemorph
Systematic Name:	2,6-dimethyl-4-tridecylmorpholine
RefMet Name:	Tridemorph
Synonyms:	[PubChem Synonyms]
Exact Mass:	297.3032 (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:	C19H39NO
InChIKey:	YTOPFCCWCSOHFV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxazinanes
ClassyFire subclass:	Morpholines
ClassyFire direct parent:	Morpholines
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCN1CC(C)OC(C)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	32518
CHEBI ID:	83365
HMDB ID:	HMDB0031810
KEGG ID:	C11285
Chemspider ID:	30142
MetaCyc ID:	CPD-4505
EPA CompTox DB:	DTXCID1021376
Plant Metabolite Hub(Pmhub):	MS000000603

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.