Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43186
Common Name:	Spectinomycin
Systematic Name:	(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one
RefMet Name:	Spectinomycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	332.1584 (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:	C14H24N2O7
InChIKey:	UNFWWIHTNXNPBV-WXKVUWSESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dioxanes [C0000368]
ClassyFire subclass:	1,4-dioxanes [C0001313]
ClassyFire direct parent:	1,4-dioxanes [C0001313]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1O2)NC)O)NC)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15541
CHEBI ID:	9215
HMDB ID:	HMDB0015055
KEGG ID:	C02078
Chemspider ID:	14785
EPA CompTox DB:	DTXCID60197041
Plant Metabolite Hub(Pmhub):	MS000004198

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