Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46480
Common Name:	Isopimpinellin
Systematic Name:	5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one
RefMet Name:	Isopimpinellin
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.0528 (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:	C13H10O5
InChIKey:	DFMAXQKDIGCMTL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
SMILES:	COc1c2ccc(=O)oc2c(c2c1cco2)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68079
CHEBI ID:	28853
HMDB ID:	HMDB0034312
KEGG ID:	C02162
Chemspider ID:	61391
EPA CompTox DB:	DTXCID40119948
Plant Metabolite Hub(Pmhub):	MS000010942
PhytoHub ID:	PHUB000241

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