Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21331
Common Name:	Oxytetracycline
Systematic Name:	(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
RefMet Name:	Oxytetracycline
Synonyms:	[PubChem Synonyms]
Exact Mass:	460.1482 (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:	C22H24N2O9
InChIKey:	IWVCMVBTMGNXQD-PXOLEDIWSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Linear tetracyclines [PK07]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@]1(c2cccc(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)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54675779
LIPID MAPS ID:	LMPK07000005
CHEBI ID:	133011
HMDB ID:	HMDB0014733
KEGG ID:	C06624
EPA CompTox DB:	DTXCID70196666
Plant Metabolite Hub(Pmhub):	MS000000886

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