Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154598
Common Name:	Oxomemazine
Systematic Name:	10-[3-(dimethylamino)-2-methylpropyl]-10H-5lambda6-phenothiazine-5,5-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.1402 (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:	C18H22N2O2S
InChIKey:	QTQPVLDZQVPLGV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiazines
ClassyFire subclass:	Phenothiazines
Massbank MS spectra:	View MS spectra
SMILES:	CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc12
Studies:	-

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External database links:

PubChem CID:	19396
CHEBI ID:	135408
HMDB ID:	HMDB0240230
Drugbank ID:	DB13820
CHEMBL ID:	CHEMBL2104734
Plant Metabolite Hub(Pmhub):	MS000004465

Calculated physicochemical properties:

No data available

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.