Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42902
Common Name:	Cephalexin
Systematic Name:	(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	347.0940 (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:	C16H17N3O4S
InChIKey:	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Cephalosporins [C0000173]
Massbank MS spectra:	View MS spectra
SMILES:	CC1=C(C(=O)O)N2C(=O)[C@H]([C@H]2SC1)NC(=O)[C@@H](c1ccccc1)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	27447
CHEBI ID:	3534
HMDB ID:	HMDB0014707
KEGG ID:	C06895
Chemspider ID:	25541
MetaCyc ID:	CPD-9227
EPA CompTox DB:	DTXCID50202991
Plant Metabolite Hub(Pmhub):	MS000002114

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	305.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.73 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	1.30
Molar Refractivity:	90.24
Fraction sp3 Carbons:	0.31
sp3 Carbons:	5

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