Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47672
Common Name:	Polysorbate 60
Systematic Name:	(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate
RefMet Name:	Polysorbate 60
Synonyms:	[PubChem Synonyms]
Exact Mass:	434.2880 (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:	C22H42O8
InChIKey:	CRBBOOXGHMTWOC-NPDDRXJXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	22833389
CHEBI ID:	53425
HMDB ID:	HMDB0037183
Chemspider ID:	17215564

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