Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53160
Common Name:	Esculin
Systematic Name:	7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside
RefMet Name:	Esculin
Synonyms:	6,7-Dihydroxycoumarin 6-glucoside; 6,7-Dihydroxycoumarin-6-O-glucoside; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin; 7-Hydroxy-6-glucosyloxy-2H-chromene; Aesculin; Esculetin 6-O-glucoside; Esculin; Esculoside; esculetin 6-beta-D-glucoside [PubChem Synonyms]
Exact Mass:	340.0794 (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:	C15H16O9
InChIKey:	XHCADAYNFIFUHF-TVKJYDDYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarin glycosides [C0001743]
ClassyFire direct parent:	Coumarin glycosides [C0001743]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(=O)oc2cc(c(cc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)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:	5281417
CHEBI ID:	4853
HMDB ID:	HMDB0030820
NP-MRD ID(NMR):	NP0043870
EPA CompTox DB:	DTXCID60209931
Plant Metabolite Hub(Pmhub):	MS000000835

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