LMFA01120012
  LIPID_MAPS_STRUCTURE_DATABASE

 30 29  0     0  0            999 V2000
    6.9701   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -2.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -0.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -3.4631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7778   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -5.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -6.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -5.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -5.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 12 14  2  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 17 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
 26 30  1  1     0  0
M  CHG  2  12   1  13  -1
M  END
> <LM_ID>
LMFA01120012

> <COMMON_NAME>
10-cys-9-nitro-octadecenoic acid

> <SYSTEMATIC_NAME>
10-cysteinyl-9-nitro-11E-octadecenoic acid

> <FORMULA>
C21H38N2O6S

> <MASS>
446.25

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Nitro fatty acids [FA0112]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DYMGJCHVJRXQGM-OKCJRLRQSA-N

> <INCHI>
InChI=1S/C21H38N2O6S/c1-2-3-4-5-8-11-14-19(30-16-17(22)21(26)27)18(23(28)29)13-10-7-6-9-12-15-20(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

> <SMILES>
C(CCCCCCCC(C(SC[C@H](N)C(O)=O)/C=C/CCCCCC)[N+](=O)[O-])(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
184534

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
134812121

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Hydroxy fatty acids [FA0105]; Carbocyclic fatty acids [FA0114]

> <ALT_CLASS_LEVEL4S>
-; -; -; -

> <TAXONOMY>
9606

> <CITATION>
23620137

$$$$