RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136701
RefMet name	Polysorbate 60
Systematic name	(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate
Synonyms	PubChem Synonyms
Exact mass	434.287970 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H42O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47672 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t1 8-,19+,21-,22-/m1/s1
InChIKey	CRBBOOXGHMTWOC-NPDDRXJXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Distribution of Polysorbate 60 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Polysorbate 60
External Links
Pubchem CID	22833389
ChEBI ID	53425
HMDB ID	HMDB0037183
Chemspider ID	17215564
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)