RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0154269
RefMet name	NA-Thr 18:1(9Z)
Alternative name	N-Oleoyl threonine
Systematic name	N-(9Z-octadecenoyl)-threonine
Synonyms	PubChem Synonyms
Sum Composition	NA-Thr 18:1	View other entries in RefMet with this sum composition
Exact mass	383.303559 (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	C22H41NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4594 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H, 23,25)(H,26,27)/b11-10-/t19-,21+/m1/s1
InChIKey	NEMXEZCVUJCXDQ-PCXBEVNGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty amides
Sub Class	N-acyl amines
Distribution of NA-Thr 18:1(9Z) 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 NA-Thr 18:1(9Z)
External Links
Pubchem CID	52922063
LIPID MAPS	LMFA08020108
ChEBI ID	131695
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)