Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21329
Common Name:	Minocycline
Systematic Name:	(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
RefMet Name:	Minocycline
Synonyms:	[PubChem Synonyms]
Exact Mass:	457.1849 (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:	C23H27N3O7
InChIKey:	DYKFCLLONBREIL-KVUCHLLUSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Linear tetracyclines [PK07]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)c1ccc(c2c1C[C@H]1C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)N(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54675783
LIPID MAPS ID:	LMPK07000002
CHEBI ID:	50694
HMDB ID:	HMDB0015152
KEGG ID:	C07225
EPA CompTox DB:	DTXCID80197008
Plant Metabolite Hub(Pmhub):	MS000009283

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