Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43418
Common Name:	Mitoxantrone
Systematic Name:	1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione
RefMet Name:	Mitoxantrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	444.2009 (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:	C22H28N4O6
InChIKey:	KKZJGLLVHKMTCM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Anthraquinones [C0000151]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c2c(c1NCCNCCO)C(=O)c1c(ccc(c1C2=O)O)O)NCCNCCO
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4212
CHEBI ID:	50729
HMDB ID:	HMDB0015335
KEGG ID:	C11195
Chemspider ID:	4067
EPA CompTox DB:	DTXCID2026947
Plant Metabolite Hub(Pmhub):	MS000022163

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	12
van der Waals Molecular volume:	405.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	163.18 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	6
logP:	2.14
Molar Refractivity:	123.89
Fraction sp3 Carbons:	0.36
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