Structure Database (LMSD)

Common Name
N-linoleoyl taurine
Systematic Name
N-(9Z,12Z-octadecadienoyl)-taurine
Synonyms
LM ID
LMFA08020138
Formula
C20H37NO4S
Exact Mass
Calculate m/z
387.24433
Sum Composition
NAT 18:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of endogenous acyl amino acids based on a targeted lipidomics approach.,
J Lipid Res, 2010
Pubmed ID: 19584404

String Representations

InChiKey (Click to copy)
YIWODQVLEDDQSF-HZJYTTRNSA-N
InChi (Click to copy)
InChI=1S/C20H37NO4S/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/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)NCCS(O)(=O)=O

Other Databases

CHEBI ID
165539
PubChem CID
52922081

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 411.31
Topological Polar Surface Area 83.47
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.62
Molar Refractivity 109.67

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Updated at
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