Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68064
Common Name:	Melicopicine
Systematic Name:	1,2,3,4-tetramethoxy-10-methyl-acridin-9-one
RefMet Name:	Melicopicine
Synonyms:	1,2,3,4-Tetramethoxy-10-methylacridin-9(10H)-one; 9(10H)-Acridinone, 1,2,3,4-tetramethoxy-10-methyl-; 9-Acridanone, 1,2,3,4-tetramethoxy-10-methyl-; AC1L2QFT [PubChem Synonyms]
Exact Mass:	329.1263 (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:	C18H19NO5
InChIKey:	URPVDDXMEZAEJY-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)c2c1c(c(c(c2OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101253
CHEBI ID:	6734
KEGG ID:	C10722
Plant Metabolite Hub(Pmhub):	MS000021866

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	286.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.92 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	3.63
Molar Refractivity:	93.01
Fraction sp3 Carbons:	0.28
sp3 Carbons:	5

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