LMFA00000021
  LIPID_MAPS_STRUCTURE_DATABASE

 37 36  0  0  0  0  0  0  0  0999 V2000
    5.9433    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4774    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2446    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    6.8896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0799    7.3324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8470    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3812    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1483    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9154    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6824    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4494    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2165    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9837    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7507    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2850    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0519    6.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    6.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.7228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814    5.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294    5.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5873    7.2814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0165    6.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2259    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617    7.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845    8.2617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6140    7.3324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.5178    6.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6140    8.2181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.0750    6.1224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.9608    6.1224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    6.8896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7788    6.0039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 36  1  0  0  0  0
 36 30  1  0  0  0  0
 30  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 32 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
  7 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <LM_ID>
LMFA00000021

> <COMMON_NAME>
2,2,11,13,16-pentachloro-docosane-1,14-disulfate

> <SYSTEMATIC_NAME>
2,2,11,13,16-pentachloro-docosane-1,14-disulfate

> <FORMULA>
C22H41Cl5O8S2

> <MASS>
672.07

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Other Fatty Acyls [FA00]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OWZXJAFOLNMCCO-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C22H41Cl5O8S2/c1-2-3-4-9-13-19(24)16-21(35-37(31,32)33)20(25)15-18(23)12-10-7-5-6-8-11-14-22(26,27)17-34-36(28,29)30/h18-21H,2-17H2,1H3,(H,28,29,30)(H,31,32,33)

> <SMILES>
C(C)CCCCC(Cl)CC(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCC(Cl)(Cl)COS(O)(=O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
56935794

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Halogenated fatty acids [FA0109]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3166

> <CITATION>
11958814

$$$$