LMFA04040005
  LIPID_MAPS_STRUCTURE_DATABASE

 36 35  0     0  0            999 V2000
   15.5635   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708   -6.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5635   -8.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6494   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8203   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9915   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8112   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -8.1888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -8.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -8.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -8.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -8.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -9.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -9.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -8.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -7.3748    0.0000 O   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  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 18 25  1  1     0  0
 19 26  1  6     0  0
 27 28  1  0     0  0
 28 34  1  1     0  0
 28 35  1  0     0  0
 35 29  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 32 31  2  0     0  0
 32 33  1  0     0  0
 35 36  2  0     0  0
 25 27  1  0     0  0
M  END
> <LM_ID>
LMFA04040005

> <COMMON_NAME>
PCTR2

> <SYSTEMATIC_NAME>
16R-(S-cysteinylglycinyl)-17S-hydroxy-4Z,7Z,10Z,12E,14E,19Z-docosahexaenoic acid

> <FORMULA>
C27H40N2O6S

> <MASS>
520.26

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Docosanoids [FA04]

> <SUB_CLASS>
Protectins [FA0404]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Protectin Conjugates in Tissue Regeneration 2

> <INCHI_KEY>
WUKLNYKELYBPSU-WRSKGJTLSA-N

> <INCHI>
InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t22-,23-,24+/m0/s1

> <SMILES>
C(CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](C(=O)NCC(O)=O)N)[C@@H](O)C/C=C\CC)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
19065

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
132562747

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
-

$$$$