Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21328
Common Name:	Doxycycline
Systematic Name:	(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
RefMet Name:	Doxycycline
Synonyms:	[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:	JBIWCJUYHHGXTC-AKNGSSGZSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Linear tetracyclines [PK07]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1c2cccc(c2C(=O)C2=C([C@]3([C@H]([C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)[C@H]([C@H]12)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54671203
LIPID MAPS ID:	LMPK07000001
CHEBI ID:	50845
HMDB ID:	HMDB0014399
KEGG ID:	C06973
EPA CompTox DB:	DTXCID40196890
Plant Metabolite Hub(Pmhub):	MS000002119

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