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 |
LIPID MAPS Category: | Prenol Lipids |
LIPID MAPS mainclass: | Isoprenoids |
LIPID MAPS subclass: | C15 isoprenoids |
SMILES: | CC1(C)C[C@@H](O)C[C@]2(C)O[C@]12/C=C/C(/C)=C\C(O)=O |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 5282223 |
CHEBI ID: | 32303 |
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