Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43326
Common Name:	Oxamniquine
Systematic Name:	(7-nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol
RefMet Name:	Oxamniquine
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.1583 (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:	C14H21N3O3
InChIKey:	XCGYUJZMCCFSRP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Nitroquinolines and derivatives
ClassyFire direct parent:	Nitroquinolines and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4612
CHEBI ID:	78416
HMDB ID:	HMDB0015228
KEGG ID:	C07341
Chemspider ID:	4451
EPA CompTox DB:	DTXCID803398
Plant Metabolite Hub(Pmhub):	MS000009352

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	263.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	87.43 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	2.67
Molar Refractivity:	79.40
Fraction sp3 Carbons:	0.57
sp3 Carbons:	8

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.