Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44969
Common Name:	Morpholine
Systematic Name:	morpholine
Synonyms:	[PubChem Synonyms]
Exact Mass:	87.0684 (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:	C4H9NO
InChIKey:	YNAVUWVOSKDBBP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxazinanes [C0000107]
ClassyFire subclass:	Morpholines [C0000392]
ClassyFire direct parent:	Morpholines [C0000392]
Massbank MS spectra:	View MS spectra
SMILES:	C1COCCN1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8083
CHEBI ID:	34856
HMDB ID:	HMDB0031581
KEGG ID:	C14452
Chemspider ID:	13837537
EPA CompTox DB:	DTXCID305688
Plant Metabolite Hub(Pmhub):	MS000007838

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	85.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	23.33 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	0.75
Molar Refractivity:	25.65
Fraction sp3 Carbons:	1.00
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