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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:34:25 UTC

Update Date

2022-11-30 19:24:25 UTC

HMDB ID

HMDB0112171

Secondary Accession Numbers

None

Metabolite Identification

Common Name

FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Description

Branched fatty acid esters of hydroxy fatty acids (FAHFAs) are endogenous lipids found in adipose tissue and serum that correlate with insulin sensitivity and are reduced in insulin-resistant humans. Structurally, they are characterized by a branched ester linkage between a fatty acid and a hydroxy-fatty acid. Different positions of the branched ester on the hydroxy fatty acid results in different isomers. FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, is formed from the condensation of the carboxy group of docosahexaenoic acid (DHA) with the hydroxy group of 14-hydroxydocosahexaenoic acid. It is alternatively named 14-DHAHDHA since it is the 14-hydroxy isomer of the DHAHDLA (docosahexaenoic acid-hydroxydocosahexaenoic acid) family.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309081718342D          

 72 71  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 10  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 34 30  2  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 47 44  2  0  0  0  0
 48 42  1  0  0  0  0
 48 44  1  0  0  0  0
 49  5  1  0  0  0  0
 50  6  1  0  0  0  0
 51  7  1  0  0  0  0
 52  8  1  0  0  0  0
 53 11  1  0  0  0  0
 54 12  1  0  0  0  0
 55 14  1  0  0  0  0
 56 15  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 23  1  0  0  0  0
 63 27  1  0  0  0  0
 64 28  1  0  0  0  0
 65 29  1  0  0  0  0
 66 30  1  0  0  0  0
 67 31  1  0  0  0  0
 68 32  1  0  0  0  0
 69 33  1  0  0  0  0
 70 34  1  0  0  0  0
 71 35  1  0  0  0  0
 72 39  1  0  0  0  0
M  END

HMDB0112171
     RDKit          3D
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))
110109  0  0  0  0  0  0  0  0999 V2000
   -7.3954   -4.0660    4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -4.9029    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.9990    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -4.6323    3.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -4.0077    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -3.7892    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -2.6017    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.2922    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.5422    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.2762   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.8085   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.7344   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    2.7865   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    3.3441   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    2.7968   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0660    2.2651   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513    2.1398   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841    2.8401   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295    3.7563   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0451    4.2057   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2203    3.8924    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4871    4.4757   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6786    5.3245   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6653    4.1084    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.4924   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.1982   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.0915    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.1866   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -1.6651   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.4238   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.2731   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.3388   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.7934   -2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -0.6197   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -0.9452   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    0.2143   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.6521   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    0.0440    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -0.5630    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7222   -0.7366    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -0.3515    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6216    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541    0.4620    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268   -0.6681    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -0.5667    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2562    0.4164   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113    1.7848   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8581    2.6723    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355   -3.2912    4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1919   -3.6371    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426   -4.7326    4.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -5.8945    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -4.4404    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -5.4690    4.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -4.8184    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.6382    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -3.0504    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -4.7089    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -2.5888   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.6519    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.3811    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.3584    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.9246   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    0.9454   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.5090    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    3.3614    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8556    3.5855   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    4.4564   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.8547   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508    1.8774   -3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625    2.2855   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5979    1.0147   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7456    2.6121   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0587    4.2179   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9246    5.3280   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1325    3.8143   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2932    2.7603    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9322    4.1138    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5959    3.9221    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -2.3022    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -3.1636   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.4208   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -2.4340   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.4250   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.7034   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.5191   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -2.3095   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.5022   -3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.1924   -4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -1.6246   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -1.5960   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.7718   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    1.5952   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.6646    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    0.8761    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -0.9446    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505   -1.2299    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335    0.0472    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -1.3203    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853    1.5219    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    1.2856    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2691   -1.0653    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642   -1.5731    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471   -1.5422    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076    0.2519   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5471    2.1551   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889    1.9410    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    3.3866    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425    2.0751    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2476    3.2558   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
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 14 67  1  0
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 15 69  1  0
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 17 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 24 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
M  END


  Mrv1652309081718342D          

 72 71  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 10  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 34 30  2  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 47 44  2  0  0  0  0
 48 42  1  0  0  0  0
 48 44  1  0  0  0  0
 49  5  1  0  0  0  0
 50  6  1  0  0  0  0
 51  7  1  0  0  0  0
 52  8  1  0  0  0  0
 53 11  1  0  0  0  0
 54 12  1  0  0  0  0
 55 14  1  0  0  0  0
 56 15  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 23  1  0  0  0  0
 63 27  1  0  0  0  0
 64 28  1  0  0  0  0
 65 29  1  0  0  0  0
 66 30  1  0  0  0  0
 67 31  1  0  0  0  0
 68 32  1  0  0  0  0
 69 33  1  0  0  0  0
 70 34  1  0  0  0  0
 71 35  1  0  0  0  0
 72 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112171

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])CC([H])=C([H])CC(OC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)C([H])=C([H])C(\[H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-41-44(47)48-42(38-34-30-10-8-6-4-2)39-35-31-27-24-22-23-25-28-32-36-40-43(45)46/h5-8,11-12,14-15,17-18,20-23,27-35,39,42H,3-4,9-10,13,16,19,24-26,36-38,40-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,23-22-,31-27-,32-28-,33-29-,34-30-,39-35+

> <INCHI_KEY>
RPHQLMFTHOYRFA-HOPRKMSTSA-N

> <FORMULA>
C44H62O4

> <MOLECULAR_WEIGHT>
654.976

> <EXACT_MASS>
654.464810476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.2396938511952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,12E,16Z,19Z)-14-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]docosa-4,7,10,12,16,19-hexaenoic acid

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
12.938589712999999

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498414345876

> <JCHEM_PKA_STRONGEST_BASIC>
-7.056311481686212

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
220.8017000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,12E,16Z,19Z)-14-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]docosa-4,7,10,12,16,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112171
     RDKit          3D
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))
110109  0  0  0  0  0  0  0  0999 V2000
   -7.3954   -4.0660    4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -4.9029    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.9990    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -4.6323    3.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -4.0077    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -3.7892    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -2.6017    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.2922    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.5422    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.2762   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.8085   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.7344   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    2.7865   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    3.3441   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    2.7968   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0660    2.2651   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513    2.1398   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841    2.8401   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0451    4.2057   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2203    3.8924    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0508    1.8774   -3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625    2.2855   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5979    1.0147   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7456    2.6121   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0587    4.2179   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9246    5.3280   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1325    3.8143   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2932    2.7603    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9322    4.1138    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5959    3.9221    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -2.3022    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -3.1636   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.4208   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -2.4340   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.4250   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.7034   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.5191   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -2.3095   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.5022   -3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.1924   -4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -1.6246   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -1.5960   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.7718   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    1.5952   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.6646    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    0.8761    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -0.9446    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505   -1.2299    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335    0.0472    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -1.3203    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853    1.5219    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    1.2856    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2691   -1.0653    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642   -1.5731    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471   -1.5422    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076    0.2519   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5471    2.1551   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889    1.9410    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    3.3866    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425    2.0751    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2476    3.2558   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.090  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.400  -2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.400  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.170   1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.710   1.334   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.400   2.667   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0       8.470   6.668   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.550  -6.668   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.930   9.336   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.470  -6.668   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.620  10.669   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.540  10.669   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.770   9.336   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.310   6.668   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.310   4.001   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.850   1.334   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.770  -1.334   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.240  -0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.780  -2.667   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.320  -2.667   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.160  -5.335   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.470   4.001   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      16.170  -4.001   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.770  -4.001   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.390  -1.334   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.010   1.334   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.160   2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7   49                                                  
CONECT    6    4    8   50                                                  
CONECT    7    5    9   51                                                  
CONECT    8    6   10   52                                                  
CONECT    9    7   11                                                       
CONECT   10    8   30                                                       
CONECT   11    9   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   59                                                  
CONECT   21   20   26   60                                                  
CONECT   22   23   24   61                                                  
CONECT   23   22   25   62                                                  
CONECT   24   22   27                                                       
CONECT   25   23   28                                                       
CONECT   26   21   29                                                       
CONECT   27   24   31   63                                                  
CONECT   28   25   32   64                                                  
CONECT   29   26   33   65                                                  
CONECT   30   10   34   66                                                  
CONECT   31   27   35   67                                                  
CONECT   32   28   36   68                                                  
CONECT   33   29   37   69                                                  
CONECT   34   30   38   70                                                  
CONECT   35   31   39   71                                                  
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   42   72                                                  
CONECT   40   36   43                                                       
CONECT   41   37   44                                                       
CONECT   42   38   39   48                                                  
CONECT   43   40   45   46                                                  
CONECT   44   41   47   48                                                  
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   44                                                            
CONECT   48   42   44                                                       
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   39                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

COMPND    HMDB0112171
HETATM    1  C1  UNL     1      -7.395  -4.066   4.116  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.460  -4.903   3.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.183  -4.999   3.905  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.002  -4.632   3.553  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.550  -4.008   2.322  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.463  -3.789   1.217  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.786  -2.602   0.747  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.314  -1.292   1.225  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.532  -0.542   0.133  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.327  -0.276  -1.056  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.130   0.808  -1.127  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.222   1.734  -0.030  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.962   2.787  -0.038  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.847   3.344  -1.030  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.984   2.797  -2.350  1.00  0.00           C  
HETATM   16  C16 UNL     1      -8.066   2.265  -2.873  1.00  0.00           C  
HETATM   17  C17 UNL     1      -9.351   2.140  -2.152  1.00  0.00           C  
HETATM   18  C18 UNL     1     -10.484   2.840  -2.783  1.00  0.00           C  
HETATM   19  C19 UNL     1     -11.229   3.756  -2.169  1.00  0.00           C  
HETATM   20  C20 UNL     1     -11.045   4.206  -0.796  1.00  0.00           C  
HETATM   21  C21 UNL     1     -12.220   3.892   0.091  1.00  0.00           C  
HETATM   22  C22 UNL     1     -13.487   4.476  -0.259  1.00  0.00           C  
HETATM   23  O1  UNL     1     -13.679   5.324  -1.169  1.00  0.00           O  
HETATM   24  O2  UNL     1     -14.665   4.108   0.442  1.00  0.00           O  
HETATM   25  O3  UNL     1      -2.525  -1.492  -0.251  1.00  0.00           O  
HETATM   26  C23 UNL     1      -1.196  -1.198  -0.026  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.955  -0.091   0.514  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.187  -2.187  -0.430  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.564  -1.665  -1.647  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.250  -0.424  -1.270  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.537  -0.273  -1.310  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.466  -1.339  -1.743  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.204  -0.793  -2.912  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.482  -0.620  -3.055  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.507  -0.945  -2.037  1.00  0.00           C  
HETATM   36  C32 UNL     1       7.294   0.214  -1.632  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.396   0.652  -0.398  1.00  0.00           C  
HETATM   38  C34 UNL     1       6.743   0.044   0.725  1.00  0.00           C  
HETATM   39  C35 UNL     1       7.456  -0.563   1.831  1.00  0.00           C  
HETATM   40  C36 UNL     1       8.722  -0.737   1.987  1.00  0.00           C  
HETATM   41  C37 UNL     1       9.774  -0.352   1.046  1.00  0.00           C  
HETATM   42  C38 UNL     1      10.665   0.622   1.727  1.00  0.00           C  
HETATM   43  C39 UNL     1      11.954   0.462   1.901  1.00  0.00           C  
HETATM   44  C40 UNL     1      12.727  -0.668   1.468  1.00  0.00           C  
HETATM   45  C41 UNL     1      13.784  -0.567   0.502  1.00  0.00           C  
HETATM   46  C42 UNL     1      14.256   0.416  -0.206  1.00  0.00           C  
HETATM   47  C43 UNL     1      13.711   1.785  -0.139  1.00  0.00           C  
HETATM   48  C44 UNL     1      14.858   2.672   0.354  1.00  0.00           C  
HETATM   49  H1  UNL     1      -6.735  -3.291   4.548  1.00  0.00           H  
HETATM   50  H2  UNL     1      -8.192  -3.637   3.483  1.00  0.00           H  
HETATM   51  H3  UNL     1      -7.843  -4.733   4.854  1.00  0.00           H  
HETATM   52  H4  UNL     1      -6.984  -5.894   3.117  1.00  0.00           H  
HETATM   53  H5  UNL     1      -6.478  -4.440   2.218  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.234  -5.469   4.937  1.00  0.00           H  
HETATM   55  H7  UNL     1      -3.178  -4.818   4.310  1.00  0.00           H  
HETATM   56  H8  UNL     1      -2.644  -4.638   1.963  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.020  -3.050   2.647  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.870  -4.709   0.730  1.00  0.00           H  
HETATM   59  H11 UNL     1      -5.498  -2.589  -0.110  1.00  0.00           H  
HETATM   60  H12 UNL     1      -5.175  -0.652   1.550  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.646  -1.381   2.087  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.084   0.358   0.537  1.00  0.00           H  
HETATM   63  H15 UNL     1      -4.326  -0.925  -1.948  1.00  0.00           H  
HETATM   64  H16 UNL     1      -5.707   0.945  -2.017  1.00  0.00           H  
HETATM   65  H17 UNL     1      -4.601   1.509   0.869  1.00  0.00           H  
HETATM   66  H18 UNL     1      -5.874   3.361   0.957  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.856   3.585  -0.553  1.00  0.00           H  
HETATM   68  H20 UNL     1      -6.499   4.456  -1.220  1.00  0.00           H  
HETATM   69  H21 UNL     1      -6.093   2.855  -3.043  1.00  0.00           H  
HETATM   70  H22 UNL     1      -8.051   1.877  -3.901  1.00  0.00           H  
HETATM   71  H23 UNL     1      -9.262   2.285  -1.073  1.00  0.00           H  
HETATM   72  H24 UNL     1      -9.598   1.015  -2.237  1.00  0.00           H  
HETATM   73  H25 UNL     1     -10.746   2.612  -3.836  1.00  0.00           H  
HETATM   74  H26 UNL     1     -12.059   4.218  -2.740  1.00  0.00           H  
HETATM   75  H27 UNL     1     -10.925   5.328  -0.734  1.00  0.00           H  
HETATM   76  H28 UNL     1     -10.132   3.814  -0.330  1.00  0.00           H  
HETATM   77  H29 UNL     1     -12.293   2.760   0.101  1.00  0.00           H  
HETATM   78  H30 UNL     1     -11.932   4.114   1.162  1.00  0.00           H  
HETATM   79  H31 UNL     1     -14.596   3.922   1.438  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.569  -2.302   0.399  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.662  -3.164  -0.665  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.291  -1.421  -2.380  1.00  0.00           H  
HETATM   83  H35 UNL     1       1.145  -2.434  -2.142  1.00  0.00           H  
HETATM   84  H36 UNL     1       0.650   0.425  -0.951  1.00  0.00           H  
HETATM   85  H37 UNL     1       2.975   0.703  -1.001  1.00  0.00           H  
HETATM   86  H38 UNL     1       4.193  -1.519  -0.888  1.00  0.00           H  
HETATM   87  H39 UNL     1       3.010  -2.309  -1.952  1.00  0.00           H  
HETATM   88  H40 UNL     1       3.541  -0.502  -3.753  1.00  0.00           H  
HETATM   89  H41 UNL     1       5.821  -0.192  -4.027  1.00  0.00           H  
HETATM   90  H42 UNL     1       7.269  -1.625  -2.583  1.00  0.00           H  
HETATM   91  H43 UNL     1       6.130  -1.596  -1.257  1.00  0.00           H  
HETATM   92  H44 UNL     1       7.854   0.772  -2.427  1.00  0.00           H  
HETATM   93  H45 UNL     1       8.008   1.595  -0.226  1.00  0.00           H  
HETATM   94  H46 UNL     1       5.908  -0.665   0.428  1.00  0.00           H  
HETATM   95  H47 UNL     1       6.103   0.876   1.229  1.00  0.00           H  
HETATM   96  H48 UNL     1       6.821  -0.945   2.692  1.00  0.00           H  
HETATM   97  H49 UNL     1       9.051  -1.230   2.931  1.00  0.00           H  
HETATM   98  H50 UNL     1       9.534   0.047   0.087  1.00  0.00           H  
HETATM   99  H51 UNL     1      10.374  -1.320   0.908  1.00  0.00           H  
HETATM  100  H52 UNL     1      10.185   1.522   2.093  1.00  0.00           H  
HETATM  101  H53 UNL     1      12.449   1.286   2.472  1.00  0.00           H  
HETATM  102  H54 UNL     1      13.269  -1.065   2.430  1.00  0.00           H  
HETATM  103  H55 UNL     1      12.064  -1.573   1.278  1.00  0.00           H  
HETATM  104  H56 UNL     1      14.347  -1.542   0.306  1.00  0.00           H  
HETATM  105  H57 UNL     1      15.108   0.252  -0.911  1.00  0.00           H  
HETATM  106  H58 UNL     1      13.547   2.155  -1.214  1.00  0.00           H  
HETATM  107  H59 UNL     1      12.789   1.941   0.360  1.00  0.00           H  
HETATM  108  H60 UNL     1      14.377   3.387   1.063  1.00  0.00           H  
HETATM  109  H61 UNL     1      15.643   2.075   0.863  1.00  0.00           H  
HETATM  110  H62 UNL     1      15.248   3.256  -0.477  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    4   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9   60   61
CONECT    9   10   25   62
CONECT   10   11   11   63
CONECT   11   12   64
CONECT   12   13   13   65
CONECT   13   14   66
CONECT   14   15   67   68
CONECT   15   16   16   69
CONECT   16   17   70
CONECT   17   18   71   72
CONECT   18   19   19   73
CONECT   19   20   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   23   24
CONECT   24   79
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   31   84
CONECT   31   32   85
CONECT   32   33   86   87
CONECT   33   34   34   88
CONECT   34   35   89
CONECT   35   36   90   91
CONECT   36   37   37   92
CONECT   37   38   93
CONECT   38   39   94   95
CONECT   39   40   40   96
CONECT   40   41   97
CONECT   41   42   98   99
CONECT   42   43   43  100
CONECT   43   44  101
CONECT   44   45  102  103
CONECT   45   46   46  104
CONECT   46   47  105
CONECT   47   48  106  107
CONECT   48  108  109  110
END

HMDB0112171
     RDKit          3D
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))
110109  0  0  0  0  0  0  0  0999 V2000
   -7.3954   -4.0660    4.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -4.9029    3.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.9990    3.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -4.6323    3.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -4.0077    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -3.7892    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -2.6017    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.2922    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.5422    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.2762   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.8085   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    1.7344   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    2.7865   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    3.3441   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    2.7968   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0660    2.2651   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513    2.1398   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841    2.8401   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2295    3.7563   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0451    4.2057   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2203    3.8924    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4871    4.4757   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6786    5.3245   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6653    4.1084    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.4924   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.1982   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.0915    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.1866   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -1.6651   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.4238   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.2731   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.3388   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.7934   -2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -0.6197   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -0.9452   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    0.2143   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    0.6521   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    0.0440    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -0.5630    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7222   -0.7366    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -0.3515    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645    0.6216    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541    0.4620    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268   -0.6681    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -0.5667    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2562    0.4164   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113    1.7848   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8581    2.6723    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355   -3.2912    4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1919   -3.6371    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8426   -4.7326    4.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -5.8945    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -4.4404    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -5.4690    4.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -4.8184    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -4.6382    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -3.0504    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -4.7089    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -2.5888   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.6519    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.3811    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.3584    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.9246   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    0.9454   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    1.5090    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    3.3614    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8556    3.5855   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    4.4564   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.8547   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508    1.8774   -3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625    2.2855   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5979    1.0147   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7456    2.6121   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0587    4.2179   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9246    5.3280   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1325    3.8143   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2932    2.7603    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9322    4.1138    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5959    3.9221    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -2.3022    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -3.1636   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.4208   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -2.4340   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.4250   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.7034   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.5191   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -2.3095   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.5022   -3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.1924   -4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -1.6246   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -1.5960   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.7718   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    1.5952   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.6646    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    0.8761    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -0.9446    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505   -1.2299    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5335    0.0472    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745   -1.3203    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853    1.5219    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    1.2856    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2691   -1.0653    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642   -1.5731    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471   -1.5422    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076    0.2519   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5471    2.1551   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889    1.9410    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    3.3866    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425    2.0751    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2476    3.2558   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
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 14 67  1  0
 14 68  1  0
 15 69  1  0
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 20 75  1  0
 20 76  1  0
 21 77  1  0
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 24 79  1  0
 28 80  1  0
 28 81  1  0
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 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
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 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FAHFA(22:6/14-O-22:6)	SMPDB, HMDB
14-DHAHDHA	SMPDB, HMDB
14-(docosahexaenoyloxy)docosahexaenoic acid	SMPDB, HMDB
docosahexaenoic acid-14-hydroxydocosahexaenoic acid	SMPDB, HMDB
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))	SMPDB
(7Z,10Z,19Z)-14-[(4Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoyloxy]docosa-4,7,10,12,16,19-hexaenoate	Generator, HMDB

Chemical Formula

C₄₄H₆₂O₄

Average Molecular Weight

654.976

Monoisotopic Molecular Weight

654.464810476

IUPAC Name

(4Z,7Z,10Z,12E,16Z,19Z)-14-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]docosa-4,7,10,12,16,19-hexaenoic acid

Traditional Name

(4Z,7Z,10Z,12E,16Z,19Z)-14-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]docosa-4,7,10,12,16,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CC([H])=C([H])CC(OC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)C([H])=C([H])C(\[H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=O

InChI Identifier

InChI=1S/C44H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-41-44(47)48-42(38-34-30-10-8-6-4-2)39-35-31-27-24-22-23-25-28-32-36-40-43(45)46/h5-8,11-12,14-15,17-18,20-23,27-35,39,42H,3-4,9-10,13,16,19,24-26,36-38,40-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,23-22-,31-27-,32-28-,33-29-,34-30-,39-35+

InChI Key

RPHQLMFTHOYRFA-HOPRKMSTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Fatty acid ester
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.48	ALOGPS
logP	12.94	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	220.8 m³·mol⁻¹	ChemAxon
Polarizability	78.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	276.008	31661259
DarkChem	[M-H]-	268.594	31661259
DeepCCS	[M+H]+	260.662	30932474
DeepCCS	[M-H]-	258.939	30932474
DeepCCS	[M-2H]-	292.97	30932474
DeepCCS	[M+Na]+	266.991	30932474
AllCCS	[M+H]+	268.8	32859911
AllCCS	[M+H-H2O]+	268.1	32859911
AllCCS	[M+NH4]+	269.5	32859911
AllCCS	[M+Na]+	269.7	32859911
AllCCS	[M-H]-	256.5	32859911
AllCCS	[M+Na-2H]-	261.9	32859911
AllCCS	[M+HCOO]-	267.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))	[H]\C(CC)=C(/[H])CC([H])=C([H])CC(OC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)C([H])=C([H])C(\[H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=O	7536.9	Standard polar	33892256
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))	[H]\C(CC)=C(/[H])CC([H])=C([H])CC(OC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)C([H])=C([H])C(\[H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=O	4612.9	Standard non polar	33892256
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z))	[H]\C(CC)=C(/[H])CC([H])=C([H])CC(OC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)C([H])=C([H])C(\[H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=O	4884.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)),1TMS,isomer #1	CC/C=C\CC=CCC(C=C/C=C\C/C=C\CC=CCCC(=O)O[Si](C)(C)C)OC(=O)CC/C=C\CC=CC/C=C\C/C=C\C/C=C\C/C=C\CC	5004.6	Semi standard non polar	33892256
FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)),1TBDMS,isomer #1	CC/C=C\CC=CCC(C=C/C=C\C/C=C\CC=CCCC(=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC/C=C\CC=CC/C=C\C/C=C\C/C=C\C/C=C\CC	5229.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GC-MS ("FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-052r-0015009000-e615d461cc109ec841db	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-08i1-0069033000-c61cf4fb9b32ae9a6e97	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-015a-2193050000-68656529de6627cbdb62	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOF	splash10-0udi-0004009000-f398e1ccb40f44b119e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOF	splash10-0pdl-0039004000-3179622284d5874e8b75	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOF	splash10-054n-6169000000-dea0d68f297ad84ff098	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOF	splash10-0udi-0000009000-e9b308b213d82f5f0f41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOF	splash10-0udi-0000009000-e9b308b213d82f5f0f41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOF	splash10-0uio-0409004000-d6b3c8b67c429a107082	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131819632

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Yore MM, Syed I, Moraes-Vieira PM, Zhang T, Herman MA, Homan EA, Patel RT, Lee J, Chen S, Peroni OD, Dhaneshwar AS, Hammarstedt A, Smith U, McGraw TE, Saghatelian A, Kahn BB: Discovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects. Cell. 2014 Oct 9;159(2):318-32. doi: 10.1016/j.cell.2014.09.035. [PubMed:25303528 ]
Kuda O, Brezinova M, Rombaldova M, Slavikova B, Posta M, Beier P, Janovska P, Veleba J, Kopecky J Jr, Kudova E, Pelikanova T, Kopecky J: Docosahexaenoic Acid-Derived Fatty Acid Esters of Hydroxy Fatty Acids (FAHFAs) With Anti-inflammatory Properties. Diabetes. 2016 Sep;65(9):2580-90. doi: 10.2337/db16-0385. Epub 2016 Jun 16. [PubMed:27313314 ]

Showing metabocard for FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0112171)

MOL for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D MOL for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D SDF for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D-SDF for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PDB for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D PDB for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

SMILES for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

INCHI for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Structure for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D Structure for HMDB0112171 (FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra