Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69976
Common Name:	CEFSULODIN SODIUM SALT
Systematic Name:	sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfonato-acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Synonyms:	cefsulodin sodium; Cefsulodin sodium salt hydrate; Sulcephalosporin; Cefsulodine sodium [PubChem Synonyms]
Exact Mass:	554.0542 (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:	C22H19N4NaO8S2
InChIKey:	REACMANCWHKJSM-DWBVFMGKSA-M
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Cephalosporins [C0000173]
SMILES:	c1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2C(=C(C[n+]3ccc(cc3)C(=O)N)CS[C@H]12)C(=O)[O-])S(=O)(=O)[O-].[Na+]
Studies:	-

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PubChem CID:	656644
KEGG ID:	C13505

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