Structure Database (LMSD)

Common Name
12-cys-9-nitro-octadecenoic acid
Systematic Name
12-cysteinyl-9-nitro-9Z-octadecenoic acid
Synonyms
LM ID
LMFA01120011
Formula
C21H38N2O6S
Exact Mass
Calculate m/z
446.24506
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Nitro fatty acids [FA0112]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

References

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

String Representations

InChiKey (Click to copy)
ZLHMTQRLEBHTLQ-FXCXZOJLSA-N
InChi (Click to copy)
InChI=1S/C21H38N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/b17-14+/t18?,19-/m1/s1
SMILES (Click to copy)
C(CCCCCCC/C(/[N+](=O)[O-])=C\CC(SC[C@@H](N)C(O)=O)CCCCCC)(=O)O

Other Databases

CHEBI ID
184586
PubChem CID
134812120

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 5.69
Molar Refractivity 121.78

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Updated at
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