Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63788
Common Name:	LY294002
Systematic Name:	2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one
Synonyms:	2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one; LY 294002 [PubChem Synonyms]
Exact Mass:	307.1208 (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:	C19H17NO3
InChIKey:	CZQHHVNHHHRRDU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Chromones [C0000144]
SMILES:	c1ccc(cc1)c1cccc2c(=O)cc(N3CCOCC3)oc12
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3973
CHEBI ID:	65329
HMDB ID:	HMDB0244699
EPA CompTox DB:	DTXCID4022650
Plant Metabolite Hub(Pmhub):	MS000024368

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	271.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	44.75 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.34
Molar Refractivity:	93.02
Fraction sp3 Carbons:	0.21
sp3 Carbons:	4

Human Pathway links:

REACTOME pathways containing this metabolite

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