RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153933
RefMet name	Dichotellate B
Systematic name	Methyl 12R-(3-methylbutanoyloxy)-5Z,8Z,10E,14Z-eicosatetraenoate
Synonyms	PubChem Synonyms
Sum Composition	FA 26:5;O2	View other entries in RefMet with this sum composition
Exact mass	418.308310 (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	C26H42O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2368 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15, 18-19,21-22H2,1-4H3/b12-10-,14-11-,16-13-,20-17+/t24-/m1/s1
InChIKey	OKHPUUNJBPCHEJ-WFYRLPSZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(=O)CC(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Other Eicosanoids
Distribution of Dichotellate B 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 Dichotellate B
External Links
Pubchem CID	52921875
LIPID MAPS	LMFA03000013
ChEBI ID	165298
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)