Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67834
Common Name:	Melicopine
Systematic Name:	4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one
RefMet Name:	Melicopine
Synonyms:	MLS002607894; 4,5-Dimethoxy-11-methyl-1,3-dioxolo(4,5-c)acridin-6(11H)-one; C10724 [PubChem Synonyms]
Exact Mass:	313.0950 (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:	C17H15NO5
InChIKey:	PEWWLIQAXYMMAN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Benzoquinolines [C0001908]
ClassyFire direct parent:	Acridones [C0001811]
SMILES:	Cn1c2ccccc2c(=O)c2c1c1c(c(c2OC)OC)OCO1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68433
CHEBI ID:	6735
KEGG ID:	C10724
EPA CompTox DB:	DTXCID50127837
Plant Metabolite Hub(Pmhub):	MS000021868

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	267.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	2.74
Molar Refractivity:	83.61
Fraction sp3 Carbons:	0.24
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