RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152279
RefMet name	21-HDHA
Systematic name	21-hydroxy-4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
Synonyms	PubChem Synonyms
Exact mass	344.235145 (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	C22H32O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3074 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9, 12,15,18,20H2,1H3,(H,24,25)/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-
InChIKey	IXAMNXQQWDOFMN-NZONWQNASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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 21-HDHA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 21-HDHA
External Links
Pubchem CID	52922000
LIPID MAPS	LMFA04000060
ChEBI ID	132325
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)