Metabolomics Structure Database

 
MW REGNO: 50858
Common Name:7,8-dihydroxycoumarin
Systematic Name:7,8-dihydroxy-2H-chromen-2-one
Synonyms:7,8-Dihydroxy-2H-1-benzopyran-2-one; 7,8-dihydroxycoumarin; Daphnetol [PubChem Synonyms]
Exact Mass:
178.0266 (neutral)    Calculate m/z:
Formula:C9H6O4
InChIKey:ATEFPOUAMCWAQS-UHFFFAOYSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Coumarins and derivatives [C0000145]
ClassyFire subclass:Hydroxycoumarins [C0002908]
ClassyFire direct parent:7,8-dihydroxycoumarins [C0002644]
Massbank MS spectra:View MS spectra
SMILES:c1cc(c(c2c1ccc(=O)o2)O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:5280569
CHEBI ID:17313
HMDB ID:HMDB0130547
MetaCyc ID:78-DIHYDROXYCOUMARIN
Plant Metabolite Hub(Pmhub):MS000010027

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

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