Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56017
Common Name:	Phthalimide
Systematic Name:	isoindole-1,3-dione
RefMet Name:	Phthalimide
Synonyms:	1,3-Isoindolinedione; 1H-Isoindole-1,3(2H)-dione; 2-Diazoindan-1,3-dione; o-Phthalic imide [PubChem Synonyms]
Exact Mass:	147.0320 (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:	C8H5NO2
InChIKey:	XKJCHHZQLQNZHY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isoindoles and derivatives
ClassyFire subclass:	Isoindolines
ClassyFire direct parent:	Phthalimides
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)NC2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6809
CHEBI ID:	38817
HMDB ID:	HMDB0256502
EPA CompTox DB:	DTXCID506514
Plant Metabolite Hub(Pmhub):	MS000010700

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.