Structure Database (LMSD)

O H N H O HO
Common Name
N-stearoyl valine
Systematic Name
N-octadecanoyl-valine
Synonyms
LM ID
LMFA08020122
Formula
C23H45NO3
Exact Mass
Calculate m/z
383.339944
Sum Composition
NAVal 18:0
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 amino acids [FA0805]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
SIPMISGYHBUSIB-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
SMILES (Click to copy)
CC(C)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

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

Other Databases

CHEBI ID
165575
PubChem CID
14809078

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 438.55
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.76
Molar Refractivity 114.46

Admin

Created at
-
Updated at
19th Feb 2024