Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45930
Common Name:	5-Methylquinoxaline
Systematic Name:	5-methylquinoxaline
RefMet Name:	5-Methylquinoxaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	144.0687 (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:	C9H8N2
InChIKey:	CQLOYHZZZCWHSG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Quinoxalines
SMILES:	Cc1cccc2c1nccn2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	61670
HMDB ID:	HMDB0033178
Chemspider ID:	55574
EPA CompTox DB:	DTXCID2027090
Plant Metabolite Hub(Pmhub):	MS000077028

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	126.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	25.78 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.94
Molar Refractivity:	44.27
Fraction sp3 Carbons:	0.11
sp3 Carbons:	1

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.