Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67959
Common Name:	4-methylumbelliferyl sulfate
Systematic Name:	(4-methyl-2-oxo-chromen-7-yl) hydrogen sulfate
RefMet Name:	4-Methylumbelliferyl sulfate
Synonyms:	4-Methylumbelliferone sulfate; 2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)-; Hymecromone sulfate; AC1Q6XJI; AC1L38AP [PubChem Synonyms]
Exact Mass:	256.0042 (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:	C10H8O6S
InChIKey:	FUYLLJCBCKRIAL-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarins and derivatives [C0000145]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc(=O)oc2cc(ccc12)OS(=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:	84843
HMDB ID:	HMDB0240465
KEGG ID:	C11585
Plant Metabolite Hub(Pmhub):	MS000001036

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