Structure Database (LMSD)

Common Name
N-stearoyl tryptophan
Systematic Name
N-octadecanoyl-tryptophan
Synonyms
LM ID
LMFA08020097
Formula
C29H46N2O3
Exact Mass
Calculate m/z
470.350843
Sum Composition
NATrp 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]

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)
QZMGCBALCCFOPR-MHZLTWQESA-N
InChi (Click to copy)
InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34)/t27-/m0/s1
SMILES (Click to copy)
C1NC2C=CC=CC=2C=1C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID
165573
PubChem CID
14993925

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 2
Rotatable Bonds 20
Van der Waals Molecular Volume 496.27
Topological Polar Surface Area 82.19
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 7.67
Molar Refractivity 141.56

Admin

Created at
-
Updated at
19th Feb 2024