Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01120012
Common Name10-cys-9-nitro-octadecenoic acid
Systematic Name10-cysteinyl-9-nitro-11E-octadecenoic acid
Synonyms-
Exact Mass
446.2451 (neutral)    Calculate m/z:
FormulaC21H38N2O6S
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassNitro fatty acids [FA0112]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID134812121
InChIKeyDYMGJCHVJRXQGM-OKCJRLRQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H38N2O6S/c1-2-3-4-5-8-11-14-19(30-16-17(22)21(26)27)18(23(28)29)13-1
0-7-6-9-12-15-20(24)25/h11,14,17-19H,2-10,12-13,15-16,22H2,1H3,(H,24,25)(H,26,27
)/b14-11+/t17-,18?,19?/m0/s1
SMILESC(CCCCCCCC(C(SC[C@H](N)C(O)=O)/C=C/CCCCCC)[N+](=O)[O-])(=O)O
StatusActive
References Characterization and quantiļ¬cation of endogenous fatty acid nitroalkene metabolites in human urine. Sonia R. Salvatore, Dario A. Vitturi, Paul R. S. Baker, Gustavo Bonacci, Jeffrey R. Koenitzer, Steven R. Woodcock, Bruce A. Freeman and Francisco J. Schopfer. Journal of Lipid Research. Volume 54, 2013. pp. 1998-2009.

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3679401/
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
454.55Topological Polar
Surface Area
143.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP5.63Molar
Refractivity
122.52