Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49921
Common Name:	7-aminocephalosporanic acid
Systematic Name:	(6R,7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:	7-Aminocephalosporanic acid
Synonyms:	(6R,7R)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [PubChem Synonyms]
Exact Mass:	272.0467 (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:	C10H12N2O5S
InChIKey:	HSHGZXNAXBPPDL-HZGVNTEJSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]([C@H]2SC1)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441328
HMDB ID:	HMDB0247232
KEGG ID:	C07756
MetaCyc ID:	CPD-7271
Plant Metabolite Hub(Pmhub):	MS000011423

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