Metabolomics Structure Database

 
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:
266.1518 (neutral)    Calculate m/z:
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

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