Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71321
Common Name:	METHACYCLINE HYDROCHLORIDE
Systematic Name:	(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
RefMet Name:	Methacycline hydrochloride
Synonyms:	Rondomycin; Metacycline hydrochloride; Adriamicina; Ciclobiotic; Germiciclin [PubChem Synonyms]
Exact Mass:	478.1143 (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:	C22H23ClN2O8
InChIKey:	VXPSARQTYDZXAO-CCHMMTNSSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tetracyclines [C0000181]
ClassyFire subclass:	Tetracyclines [C0000181]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	C=C1c2cccc(c2C(=C2[C@@H]1[C@@H]([C@H]1[C@@H](C(=O)C(=C([C@]1(C2=O)O)O)C(=O)N)N(C)C)O)O)O.Cl
Studies:	Available studies (via RefMet name)

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PubChem CID:	54685047
KEGG ID:	C08029

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