RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153359
RefMet name	NA-Taurine 18:1(9Z)
Alternative name	N-Oleoyl taurine
Systematic name	N-(9Z-octadecenoyl)-taurine
Synonyms	PubChem Synonyms
Sum Composition	NA-Taurine 18:1	View other entries in RefMet with this sum composition
Exact mass	389.259981 (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	C20H39NO4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4567 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24 ,25)/b10-9-
InChIKey	KOGRJTUIKPMZEJ-KTKRTIGZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=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-Taurine 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-Taurine 18:1(9Z)
External Links
Pubchem CID	6437033
LIPID MAPS	LMFA08020081
ChEBI ID	146206
KEGG ID	C00245
HMDB ID	HMDB0242113
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving NA-Taurine 18:1(9Z)

Rxn ID	KEGG Reaction	Enzyme
R01682	L-Cysteate <=> Taurine + CO2	3-Sulfo-L-alanine carboxy-lyase (taurine-forming)
R01687	(5-L-Glutamyl)-peptide + Taurine <=> Peptide + 5-L-Glutamyl-taurine	(5-L-glutamyl)-peptide:taurine 5-glutamyltransferase
R03720	Choloyl-CoA + Taurine <=> CoA + Taurocholate	Choloyl-CoA:glycine N-choloyltransferase
R12959	Hypotaurine + NADPH + H+ + Oxygen <=> Taurine + NADP+ + H2O	dimethylaniline monooxygenase (N-oxide forming) / hypotaurine monooxygenase [EC:1.14.13.8 1.8.1.-]

Table of KEGG human pathways containing NA-Taurine 18:1(9Z)

Pathway ID	Human Pathway	# of reactions
hsa00430	Taurine and hypotaurine metabolism	4
hsa00120	Primary bile acid biosynthesis	2
hsa01100	Metabolic pathways	1