Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206779
Common Name:	Dibutyl sulfosuccinate
Systematic Name:	1,4-dibutoxy-1,4-dioxo-butane-2-sulfonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.1086 (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:	C12H22O7S
InChIKey:	YPDHMBTYUUZFOA-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acid esters
ClassyFire direct parent:	Fatty acid esters
SMILES:	CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	423891
HMDB ID:	HMDB0242124
Chemspider ID:	375186

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