Metabolomics Structure Database
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MW REGNO: | 70547 |
Common Name: | Xanthoxic acid |
Systematic Name: | (2Z,4E)-5-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3-methyl-penta-2,4-dienoic acid |
RefMet Name: | Xanthoxic acid |
Synonyms: | AC1NQZOJ; C13454 [PubChem Synonyms] |
Exact Mass: | |
Formula: | C15H22O4 |
InChIKey: | XTFOFYSQUZTRGJ-SAZLWWCESA-N |
ClassyFire superclass: | Lipids and lipid-like molecules [C0000012] |
SMILES: | C/C(=C/C(=O)O)/C=C/[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 5282223 |
KEGG ID: | C13454 |
Plant Metabolite Hub(Pmhub): | MS000023246 |
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