Structure Database (LMSD)

Common Name
N-stearoyl tyrosine
Systematic Name
N-octadecanoyl-tyrosine
Synonyms
LM ID
LMFA08020100
Formula
C27H45NO4
Exact Mass
Calculate m/z
447.334859
Sum Composition
NATyr 18:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amino acids [FA0805]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

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)
YKWCFTGLODSOSB-VWLOTQADSA-N
InChi (Click to copy)
InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)/t25-/m0/s1
SMILES (Click to copy)
C1(C=CC(O)=CC=1)C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

HMDB ID
HMDB0062343
CHEBI ID
165574
PubChem CID
6710116

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 1
Rotatable Bonds 20
Van der Waals Molecular Volume 485.36
Topological Polar Surface Area 86.63
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 7.05
Molar Refractivity 131.44

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Created at
-
Updated at
19th Feb 2024