Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44096
Common Name:	Squamolone
Systematic Name:	2-oxopyrrolidine-1-carboxamide
RefMet Name:	Squamolone
Synonyms:	[PubChem Synonyms]
Exact Mass:	128.0586 (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:	C5H8N2O2
InChIKey:	XYVMBSCIEDOIJQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolidines
ClassyFire subclass:	Pyrrolidine carboxylic acids and derivatives
ClassyFire direct parent:	Pyrrolidinecarboxamides
SMILES:	C1CC(=O)N(C1)C(=O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	326996
CHEBI ID:	565546
HMDB ID:	HMDB0029874
Chemspider ID:	289577
Plant Metabolite Hub(Pmhub):	MS000086616

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.