Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42842
Common Name:	Phenindione
Systematic Name:	2-phenyl-2,3-dihydro-1H-indene-1,3-dione
RefMet Name:	Phenindione
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0681 (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:	C15H10O2
InChIKey:	NFBAXHOPROOJAW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indanes
ClassyFire subclass:	Indanones
ClassyFire direct parent:	Indanediones
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C1C(=O)c2ccccc2C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4760
CHEBI ID:	8066
HMDB ID:	HMDB0014641
KEGG ID:	C07584
Chemspider ID:	4596
EPA CompTox DB:	DTXCID803453
Plant Metabolite Hub(Pmhub):	MS000019595

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.