Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51505
Common Name:	Tetracycline
Systematic Name:	(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
RefMet Name:	Tetracycline
Synonyms:	(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide; Abramycin; Achromycin; Anhydrotetracycline; Deschlorobiomycin; Liquamycin; Tetracyclin; Tetracycline; Tetrazyklin; Tsiklomitsin; tetracycline [PubChem Synonyms]
Exact Mass:	444.1533 (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:	C22H24N2O8
InChIKey:	OFVLGDICTFRJMM-WESIUVDSSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Tetracyclines
LIPID MAPS subclass:	Tetracyclines
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H](C[C@H]12)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O)O
Studies:	Available studies (via RefMet name)

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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