Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	176906
Common Name:	Sulfobacin A
Systematic Name:	(2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadecane-1-sulfonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	619.4846 (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:	C34H69NO6S
InChIKey:	IENDTBZONILTAG-XKKJXBDVSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Other Sphingolipids [SP00]
SMILES:	CC(C)CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CS(=O)(=O)O)[C@@H](CCCCCCCCCCCC(C)C)O)O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties:

No data available

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