Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	146260
Common Name:	Aceprometazine
Systematic Name:	1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one
Synonyms:	10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone; Aceprometazina; Aceprometazine; Acéprométazine; Aceprometazinum; Acepromethazine [PubChem Synonyms]
Exact Mass:	326.1453 (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:	C19H22N2OS
InChIKey:	XLOQNFNTQIRSOX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
Massbank MS spectra:	View MS spectra
SMILES:	CC(CN1c2ccccc2Sc2ccc(cc12)C(=O)C)N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26035
HMDB ID:	HMDB0015553
Drugbank ID:	DB01615
Plant Metabolite Hub(Pmhub):	MS000002393

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