Metabolomics Structure Database
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| 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: | |
| Formula: | C15H16O9 |
| InChIKey: | XHCADAYNFIFUHF-TVKJYDDYSA-N |
| LIPID MAPS Category: | Polyketides |
| LIPID MAPS mainclass: | Flavonoids |
| LIPID MAPS subclass: | Coumarins |
| Massbank 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) |
Select appropriate tab below to view additional details:
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 |
| PhytoHub ID: | PHUB000240 |
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
