Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45476
Common Name:	1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
Systematic Name:	1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
RefMet Name:	2-Methylacetophenone
Synonyms:	[PubChem Synonyms]
Exact Mass:	422.2338 (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:	C20H38O7S
InChIKey:	HNSDLXPSAYFUHK-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=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:	11339
LIPID MAPS ID:	LMFA07010721
CHEBI ID:	534
HMDB ID:	HMDB0032386
KEGG ID:	C07874
Chemspider ID:	10862
BMRB ID:	bmse000720
NP-MRD ID(NMR):	NP0002871
Plant Metabolite Hub(Pmhub):	MS000019690

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