Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44582
Common Name:	Aesculetin
Systematic Name:	6,7-dihydroxy-2H-chromen-2-one
RefMet Name:	Aesculetin
Synonyms:	[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:	ILEDWLMCKZNDJK-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	6,7-dihydroxycoumarins [C0002643]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(=O)oc2cc(c(cc12)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281416
CHEBI ID:	490095
HMDB ID:	HMDB0030819
KEGG ID:	C09263
Chemspider ID:	4444764
BMRB ID:	bmse000986
MetaCyc ID:	CPD-8097
Plant Metabolite Hub(Pmhub):	MS000002761

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