RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153844
RefMet name	2S,3R-Didecanoyl-docosane-2,3-diol
Systematic name	2S,3R-didecanoyl-docosane-2,3-diol
Synonyms	PubChem Synonyms
Sum Composition	FA 42:1;O2	View other entries in RefMet with this sum composition
Exact mass	650.621310 (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	C42H82O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4330 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34- 31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1
InChIKey	HUAWYSBBXLTGLE-IOLBBIBUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax diesters
Distribution of 2S,3R-Didecanoyl-docosane-2,3-diol 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 2S,3R-Didecanoyl-docosane-2,3-diol
External Links
Pubchem CID	5388883
LIPID MAPS	LMFA07020001
ChEBI ID	34312
KEGG ID	C13822
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)