Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66753
Common Name:	(3S,5S)-carbapenam-3-carboxylic acid
Systematic Name:	(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
RefMet Name:	(3S,5S)-Carbapenam-3-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.0582 (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:	C7H9NO3
InChIKey:	RJPDELAUUYAFTQ-WHFBIAKZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Carbapenams [C0003066]
SMILES:	C1C[C@@H](C(=O)O)N2[C@@H]1CC2=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6337945
CHEBI ID:	73978

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	137.03 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.61 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	0.41
Molar Refractivity:	36.93
Fraction sp3 Carbons:	0.71
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