Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49995
Common Name:	Demeclocycline
Systematic Name:	(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
RefMet Name:	Demeclocycline
Synonyms:	6-demethyl-7-chlorotetracycline; 7-chloro-6-demethyltetracycline; DMCT; DMCTC; [4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide; demethylchlortetracycline [PubChem Synonyms]
Exact Mass:	464.0986 (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:	C21H21ClN2O8
InChIKey:	FMTDIUIBLCQGJB-SEYHBJAFSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Tetracyclines
LIPID MAPS subclass:	Tetracyclines
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)C(=O)c1c(ccc(c1[C@H]3O)Cl)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54680690
CHEBI ID:	4392
HMDB ID:	HMDB0014756
EPA CompTox DB:	DTXCID40197029
Plant Metabolite Hub(Pmhub):	MS000041243

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