Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42704
Common Name:	Piperacillin
Systematic Name:	(2S,5R,6R)-6-[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
RefMet Name:	Piperacillin
Synonyms:	[PubChem Synonyms]
Exact Mass:	517.1631 (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:	C23H27N5O7S
InChIKey:	IVBHGBMCVLDMKU-GXNBUGAJSA-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:	Peptides [C0000348]
MoNA MS spectra:	View MS spectra
SMILES:	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	43672
CHEBI ID:	8232
HMDB ID:	HMDB0014464
KEGG ID:	C14034
Chemspider ID:	39798
EPA CompTox DB:	DTXCID70197330
Plant Metabolite Hub(Pmhub):	MS000009637

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