Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67801
Common Name:	Spectogard
Systematic Name:	magnesium;2-hydroxybenzoate
Synonyms:	Stanilo; Spectinomycin dihydrochloride; Spectam Scour Halt; EINECS 244-554-3; NSC 248616 [PubChem Synonyms]
Exact Mass:	404.1117 (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:	C14H26Cl2N2O7
InChIKey:	FOGDPGQSHLLYIK-UDOSYUFZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dioxanes [C0000368]
ClassyFire subclass:	1,4-dioxanes [C0001313]
ClassyFire direct parent:	1,4-dioxanes [C0001313]
SMILES:	C[C@@H]1CC(=O)[C@]2([C@@H](O1)OC1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1O2)NC)O)NC)O)O.Cl.Cl
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5702259
KEGG ID:	C11619

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