Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	117277
Common Name:	Citreoisocoumarin
Systematic Name:	6,8-dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]isochromen-1-one
RefMet Name:	Citreoisocoumarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.0790 (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:	C14H14O6
InChIKey:	OSPHTXUUCFLMQA-SECBINFHSA-N
ClassyFire superclass:	Polyketides [C0000261]
ClassyFire class:	Isocoumarins
ClassyFire subclass:	Isocoumarins
SMILES:	CC(=O)C[C@H](Cc1cc2cc(cc(c2c(=O)o1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15071544
Natural Products Atlas ID:	NPA001964

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