Metabolomics Structure Database

 
MW REGNO: 43425
Common Name:Ceftriaxone
Systematic Name:(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:Ceftriaxone
Synonyms: [PubChem Synonyms]
Exact Mass:
554.0461 (neutral)    Calculate m/z:
Formula:C18H18N8O7S3
InChIKey:VAAUVRVFOQPIGI-SPQHTLEESA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactams [C0000160]
ClassyFire subclass:Beta lactams [C0000162]
ClassyFire direct parent:Cephalosporins [C0000173]
MoNA MS spectra:View MS spectra
SMILES:Cn1c(nc(=O)c(=O)[nH]1)SCC1=C(C(=O)O)N2C(=O)[C@H]([C@H]2SC1)NC(=O)/C(=N\OC)/c1csc(N)n1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5479530
CHEBI ID:29007
HMDB ID:HMDB0015343
KEGG ID:C06683
Chemspider ID:4586394
EPA CompTox DB:DTXCID50810318
Plant Metabolite Hub(Pmhub):MS000001464

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

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