Structure Database (LMSD)

Common Name
11-cys-12-nitro-octadecenoic acid
Systematic Name
11-cysteinyl-12-nitro-9E-octadecenoic acid
Synonyms
LM ID
LMFA01120014
Status
Active
Exact Mass
Calculate m/z
446.24506
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DNZGGYIFHBHZNM-OKCJRLRQSA-N
InChi (Click to copy)
InChI=1S/C21H38N2O6S/c1-2-3-4-10-13-18(23(28)29)19(30-16-17(22)21(26)27)14-11-8-6-5-7-9-12-15-20(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
SMILES (Click to copy)
C(CCCCCCC/C=C/C(C([N+]([O-])=O)CCCCCC)SC[C@H](N)C(O)=O)(=O)O

References

Reference
Characterization and quantification 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/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Characterization and quantification of endogenous fatty acid nitroalkene metabolites in human urine.,
J Lipid Res, 2013
Pubmed ID: 23620137

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 454.55
Topological Polar Surface Area 143.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 5.63
Molar Refractivity 122.52

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Updated at
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