Structure Database (LMSD)

OH O O O N H S
Common Name
N-nervonoyl taurine
Systematic Name
N-(15Z-tetracosenoyl) taurine
Synonyms
LM ID
LMFA08020257
Formula
C26H51NO4S
Exact Mass
Calculate m/z
473.353881
Sum Composition
NAT 24:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

String Representations

InChiKey (Click to copy)
QIEYQUYASMRRHE-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-
SMILES (Click to copy)
C(CNC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)S(O)(=O)=O

References

Reference
Biosynthesis, degradation and pharmacological importance of the fatty acid amides. Emma K.Farrell and David J.Merkler. Drug Discovery Today. Volume 13, Issues 13–14, 2008, pp. 558-568. doi.org/10.1016/j.drudis.2008.02.006

https://www.sciencedirect.com/science/article/pii/S1359644608000482?via%3Dihub#bib118

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Assignment of endogenous substrates to enzymes by global metabolite profiling.,
Biochemistry, 2004
Pubmed ID: 15533037

Other Databases

CHEBI ID
146294
PubChem CID
71684549
Cayman ID
10007287

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 517.75
Topological Polar Surface Area 83.47
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 9.19
Molar Refractivity 137.47

Admin

Created at
1st Aug 2019
Updated at
16th Feb 2024