RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153825
RefMet name	14S,21S-diHDHA
Systematic name	14S,21S-dihydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 22:6;O2	View other entries in RefMet with this sum composition
Exact mass	360.230060 (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	C22H32O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3068 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,1 5,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1
InChIKey	FRJZMMUVPROLHN-PPFGPZQYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Docosanoids
Sub Class	Docosanoids
Distribution of 14S,21S-diHDHA 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 14S,21S-diHDHA
External Links
Pubchem CID	52921994
LIPID MAPS	LMFA04000054
ChEBI ID	137360
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)