Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45552
Common Name:	Phthalide
Systematic Name:	1,3-dihydro-2-benzofuran-1-one
RefMet Name:	Phthalide
Synonyms:	[PubChem Synonyms]
Exact Mass:	134.0368 (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:	C8H6O2
InChIKey:	WNZQDUSMALZDQF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isocoumarans [C0004191]
ClassyFire subclass:	Isobenzofuranones [C0003409]
ClassyFire direct parent:	Phthalides [C0001873]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)COC2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6885
CHEBI ID:	38085
HMDB ID:	HMDB0032469
KEGG ID:	C09921
Chemspider ID:	6621
EPA CompTox DB:	DTXCID7031167
Plant Metabolite Hub(Pmhub):	MS000094415

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