Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	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]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(c2c1ccc(=O)o2)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

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