Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69549
Common Name:	Ascosalitoxin
Systematic Name:	6-(1,3-dimethyl-2-oxo-pentyl)-2,4-dihydroxy-3-methyl-benzaldehyde
RefMet Name:	Ascosalitoxin
Synonyms:	AC1L9DPZ; C10766 [PubChem Synonyms]
Exact Mass:	264.1362 (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:	C15H20O4
InChIKey:	PNGIBNMUXNYIFZ-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC(C)C(=O)C(C)c1cc(c(C)c(c1C=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:	442951
KEGG ID:	C10766
Natural Products Atlas ID:	NP012444
NP-MRD ID(NMR):	NP0011036
EPA CompTox DB:	DTXCID90964445
Plant Metabolite Hub(Pmhub):	MS000021901

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