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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:25:07 UTC

Update Date

2022-11-30 19:24:23 UTC

HMDB ID

HMDB0112123

Secondary Accession Numbers

None

Metabolite Identification

Common Name

FAHFA(16:0/8-O-16:0)

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(16:0/8-O-16:0), in particular, is formed from the condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxyhexadecanoic acid. It is alternatively named 8-PAHPA since it is the 8-hydroxy isomer of the PAHPA (palmitic acid-hydroxypalmitic acid) family.

Structure

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


  Mrv1652309081718252D          

 36 35  0  0  0  0            999 V2000
    7.3289    5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1467   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439    5.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8132   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775    5.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9982   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4796    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968    2.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6646    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3303    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2201    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0351    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1460    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3314    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3311    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1464    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6639    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4427    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9241    5.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2577    5.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7752    2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975    1.4083    0.0000 O   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  1  0  0  0  0
  8  6  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END

HMDB0112123
     RDKit          3D
FAHFA(16:0/8-O-16:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   11.5989   -1.4911   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012   -1.6237    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690   -2.8473    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623   -2.7066    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -1.5046    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -1.3315    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.1507   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9295   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -2.0903   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.8715   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.6646    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -0.4752    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.2911   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.0905   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.1242   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2910   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.5001   -2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    1.2118    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.3469   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.3953    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -1.0533    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -1.6446    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0568    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -4.1234    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -4.1489    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4392   -5.4256    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -6.6086    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    2.7514    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    3.7421   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    5.1693   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.5810   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    7.0375    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    7.5159    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758    8.9490    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479    9.7843   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4608    9.3744    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909   -2.5184   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -0.9164   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4796   -0.9869   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600   -0.6966    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976   -1.7889    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3409   -2.9735    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552   -3.7101    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -3.6255    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -2.6376   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100   -1.5423    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -0.5814    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -0.4740    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.2929    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934   -0.3214   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -2.0872   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.0308    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.7663   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -3.0043   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -2.1799    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.8371   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.7627    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.2676    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.7943    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.4042    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.3528    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.2687   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.5115   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -0.9846   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.0109   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6909    1.4548   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887    0.6865    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.3793    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4294   -1.0608   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.0596   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -1.4605    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -3.2767   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -3.1969    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -4.1130    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7293    2.8668    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    2.7556    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.5349   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    3.5798   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    5.7798   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    5.4125    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    5.3622   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    5.0148    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    7.1701    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    7.6416   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    7.4146   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509    6.9005    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0901   10.0019    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 33 96  1  0
 33 97  1  0
 36 98  1  0
M  END


  Mrv1652309081718252D          

 36 35  0  0  0  0            999 V2000
    7.3289    5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1467   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439    5.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8132   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775    5.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9982   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4796    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968    2.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6646    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3303    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2201    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0351    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1460    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3314    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3311    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4427    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9241    5.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2577    5.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7752    2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975    1.4083    0.0000 O   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  1  0  0  0  0
  8  6  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112123

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-20-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)

> <INCHI_KEY>
JEOXCIJAORYAMX-UHFFFAOYSA-N

> <FORMULA>
C32H62O4

> <MOLECULAR_WEIGHT>
510.844

> <EXACT_MASS>
510.464810476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12314950409004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(hexadecanoyloxy)hexadecanoic acid

> <ALOGPS_LOGP>
9.76

> <JCHEM_LOGP>
11.790918152999998

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.572221517385003

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041497883564941

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
152.34450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(hexadecanoyloxy)hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112123
     RDKit          3D
FAHFA(16:0/8-O-16:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
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 36 98  1  0
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      13.681  10.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.074  -0.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.202  10.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.553  -1.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.585  -0.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.691   9.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.063  -0.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.659   8.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.095   0.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.181   8.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.149   7.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.670   7.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.638   6.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.159   6.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.127   5.503   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.649   5.743   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.574   0.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.617   4.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.744   5.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.265   6.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.606   1.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.191   4.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.819   7.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.138   4.785   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.085   1.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.670   4.306   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.340   7.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.106   3.587   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.117   2.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.893   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.627   3.826   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      40.925  10.533   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      43.414   9.575   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      33.180   5.264   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      33.595   2.629   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   18                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   10   22                                                       
CONECT   19   17   25                                                       
CONECT   20   21   23                                                       
CONECT   21   20   24                                                       
CONECT   22   18   26                                                       
CONECT   23   20   27                                                       
CONECT   24   21   28                                                       
CONECT   25   19   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   30                                                       
CONECT   28   24   31                                                       
CONECT   29   25   32                                                       
CONECT   30   26   27   36                                                  
CONECT   31   28   33   34                                                  
CONECT   32   29   35   36                                                  
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0112123
HETATM    1  C1  UNL     1      11.599  -1.491  -1.379  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.901  -1.624   0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.169  -2.847   0.633  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.662  -2.707   0.414  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.173  -1.505   1.147  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.700  -1.332   0.985  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.323  -1.151  -0.455  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.849  -0.929  -0.594  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.079  -2.090  -0.072  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.570  -1.872  -0.258  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.078  -0.665   0.465  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.587  -0.475   0.281  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.255  -0.291  -1.173  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.203  -0.091  -1.425  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.755   1.124  -0.709  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.202   1.291  -0.990  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.686   1.500  -2.128  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.108   1.212   0.073  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.470   1.347  -0.048  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.395   0.395   0.559  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.329  -1.053   0.143  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.030  -1.645   0.509  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.745  -3.057   0.239  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.459  -4.123   0.959  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.926  -4.149   0.892  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.439  -5.426   1.595  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.867  -6.609   0.873  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.915   2.751   0.464  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.204   3.742  -0.390  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.474   5.169  -0.068  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.911   5.581  -0.167  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.048   7.037   0.171  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.489   7.516   0.108  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.576   8.949   0.429  1.00  0.00           C  
HETATM   35  O3  UNL     1      -6.848   9.784  -0.178  1.00  0.00           O  
HETATM   36  O4  UNL     1      -8.461   9.374   1.406  1.00  0.00           O  
HETATM   37  H1  UNL     1      11.491  -2.518  -1.830  1.00  0.00           H  
HETATM   38  H2  UNL     1      10.692  -0.916  -1.565  1.00  0.00           H  
HETATM   39  H3  UNL     1      12.480  -0.987  -1.816  1.00  0.00           H  
HETATM   40  H4  UNL     1      11.660  -0.697   0.630  1.00  0.00           H  
HETATM   41  H5  UNL     1      12.998  -1.789   0.271  1.00  0.00           H  
HETATM   42  H6  UNL     1      11.341  -2.973   1.705  1.00  0.00           H  
HETATM   43  H7  UNL     1      11.555  -3.710   0.019  1.00  0.00           H  
HETATM   44  H8  UNL     1       9.191  -3.626   0.814  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.464  -2.638  -0.683  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.410  -1.542   2.236  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.652  -0.581   0.707  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.342  -0.474   1.580  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.217  -2.293   1.336  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.893  -0.321  -0.940  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.613  -2.087  -0.999  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.586  -0.031   0.012  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.631  -0.766  -1.674  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.337  -3.004  -0.624  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.292  -2.180   1.031  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.425  -1.837  -1.362  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.049  -2.763   0.156  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.616   0.268   0.109  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.315  -0.794   1.538  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.283   0.404   0.908  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.065  -1.353   0.695  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.515  -1.269  -1.678  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.854   0.512  -1.631  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.763  -0.985  -1.097  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.355   0.011  -2.521  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.235   2.016  -1.169  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.526   1.134   0.352  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.691   1.455  -1.157  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.489   0.687   0.380  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.355   0.379   1.684  1.00  0.00           H  
HETATM   71  H35 UNL     1      -6.248  -1.588   0.421  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.429  -1.061  -1.024  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.231  -1.060  -0.056  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.873  -1.461   1.611  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.691  -3.277  -0.880  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.631  -3.197   0.524  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.148  -4.113   2.069  1.00  0.00           H  
HETATM   78  H42 UNL     1      -4.091  -5.155   0.656  1.00  0.00           H  
HETATM   79  H43 UNL     1      -6.330  -4.007  -0.082  1.00  0.00           H  
HETATM   80  H44 UNL     1      -6.314  -3.322   1.576  1.00  0.00           H  
HETATM   81  H45 UNL     1      -7.534  -5.445   1.552  1.00  0.00           H  
HETATM   82  H46 UNL     1      -6.067  -5.393   2.637  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.885  -6.923   1.305  1.00  0.00           H  
HETATM   84  H48 UNL     1      -6.556  -7.474   0.924  1.00  0.00           H  
HETATM   85  H49 UNL     1      -5.682  -6.337  -0.196  1.00  0.00           H  
HETATM   86  H50 UNL     1      -4.729   2.867   1.524  1.00  0.00           H  
HETATM   87  H51 UNL     1      -6.015   2.756   0.298  1.00  0.00           H  
HETATM   88  H52 UNL     1      -4.396   3.535  -1.468  1.00  0.00           H  
HETATM   89  H53 UNL     1      -3.101   3.580  -0.229  1.00  0.00           H  
HETATM   90  H54 UNL     1      -3.920   5.780  -0.845  1.00  0.00           H  
HETATM   91  H55 UNL     1      -4.012   5.412   0.910  1.00  0.00           H  
HETATM   92  H56 UNL     1      -6.227   5.362  -1.212  1.00  0.00           H  
HETATM   93  H57 UNL     1      -6.583   5.015   0.503  1.00  0.00           H  
HETATM   94  H58 UNL     1      -5.728   7.170   1.237  1.00  0.00           H  
HETATM   95  H59 UNL     1      -5.409   7.642  -0.493  1.00  0.00           H  
HETATM   96  H60 UNL     1      -7.889   7.415  -0.941  1.00  0.00           H  
HETATM   97  H61 UNL     1      -8.151   6.900   0.724  1.00  0.00           H  
HETATM   98  H62 UNL     1      -8.090  10.002   2.136  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   28   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   83   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   35   36
CONECT   36   98
END

HMDB0112123
     RDKit          3D
FAHFA(16:0/8-O-16:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   11.5989   -1.4911   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012   -1.6237    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690   -2.8473    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623   -2.7066    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -1.5046    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -1.3315    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.1507   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9295   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -2.0903   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.8715   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.6646    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -0.4752    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.2911   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.0905   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549    1.1242   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2910   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.5001   -2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    1.2118    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.3469   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    0.3953    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -1.0533    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -1.6446    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0568    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -4.1234    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -4.1489    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4392   -5.4256    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -6.6086    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    2.7514    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    3.7421   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    5.1693   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    5.5810   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    7.0375    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    7.5159    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758    8.9490    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479    9.7843   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4608    9.3744    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4909   -2.5184   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -0.9164   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4796   -0.9869   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600   -0.6966    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976   -1.7889    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3409   -2.9735    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552   -3.7101    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -3.6255    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -2.6376   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100   -1.5423    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -0.5814    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -0.4740    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.2929    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934   -0.3214   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -2.0872   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.0308    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.7663   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -3.0043   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -2.1799    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.8371   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.7627    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.2676    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.7943    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.4042    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.3528    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.2687   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.5115   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -0.9846   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.0109   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    2.0161   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    1.1343    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    1.4548   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887    0.6865    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.3793    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -1.5878    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -1.0608   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.0596   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -1.4605    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -3.2767   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -3.1969    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -4.1130    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -5.1553    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -4.0068   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -3.3217    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -5.4446    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668   -5.3927    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -6.9227    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -7.4740    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -6.3372   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    2.8668    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    2.7556    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.5349   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    3.5798   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    5.7798   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    5.4125    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    5.3622   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    5.0148    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    7.1701    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    7.6416   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    7.4146   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509    6.9005    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0901   10.0019    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
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  5 47  1  0
  6 48  1  0
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  8 52  1  0
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 28 86  1  0
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 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 36 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-PAHPA	HMDB
8-[(1-Oxohexadecyl)oxy]-hexadecanoic acid	HMDB
8-(Palmitoyloxy)hexadecanoic acid	HMDB
8-(Palmitoyloxy)palmitic acid	HMDB
Palmitic acid-8-hydroxypalmitic acid	HMDB
FAHFA(16:0/8-O-16:0)	SMPDB

Chemical Formula

C₃₂H₆₂O₄

Average Molecular Weight

510.844

Monoisotopic Molecular Weight

510.464810476

IUPAC Name

8-(hexadecanoyloxy)hexadecanoic acid

Traditional Name

8-(hexadecanoyloxy)hexadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O

InChI Identifier

InChI=1S/C32H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-32(35)36-30(26-22-18-10-8-6-4-2)27-23-20-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)

InChI Key

JEOXCIJAORYAMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Fatty acid ester
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

Endogenous (HMDB: HMDB0112123)

Process

Not Available

Role

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	9.76	ALOGPS
logP	11.79	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-7	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	152.34 m³·mol⁻¹	ChemAxon
Polarizability	68.12 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]+	232.73	31661259
DarkChem	[M-H]-	229.877	31661259
DeepCCS	[M+H]+	235.182	30932474
DeepCCS	[M-H]-	232.712	30932474
DeepCCS	[M-2H]-	265.835	30932474
DeepCCS	[M+Na]+	241.525	30932474
AllCCS	[M+H]+	250.7	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	251.6	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	234.6	32859911
AllCCS	[M+HCOO]-	237.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.46 minutes	32390414
Predicted by Siyang on May 30, 2022	38.4161 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4925.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1039.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	415.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	498.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	920.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1727.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1519.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3608.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	970.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3147.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1321.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	755.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1005.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	932.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(16:0/8-O-16:0)	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O	4834.5	Standard polar	33892256
FAHFA(16:0/8-O-16:0)	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O	3478.5	Standard non polar	33892256
FAHFA(16:0/8-O-16:0)	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(O)=O	3598.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(16:0/8-O-16:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O[Si](C)(C)C	3580.9	Semi standard non polar	33892256
FAHFA(16:0/8-O-16:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3910.1	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(16:0/8-O-16:0) GC-MS (1 TMS) - 70eV, Positive	splash10-02g9-9665370000-c08390ef82693ed8db0e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(16:0/8-O-16:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9882700000-aab79d8bbc6a56f74800	2017-11-06	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(16:0/8-O-16:0) 10V, Positive-QTOF	splash10-0006-0160920000-46d8589c6afded4ed9b3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 20V, Positive-QTOF	splash10-0a4r-1290200000-5909645dc111bdabc3dc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 40V, Positive-QTOF	splash10-06r5-7890200000-f8273526008e7c282ae2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 10V, Negative-QTOF	splash10-0a4i-0050390000-aa1dda5533dc3c134cbb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 20V, Negative-QTOF	splash10-0pi3-0090310000-13fae4b81e863af57c4d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 40V, Negative-QTOF	splash10-0pdl-4290000000-b2ecd9bae61f2976ac6d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 10V, Negative-QTOF	splash10-0a4i-0000090000-7936dd3d1a6188ec87f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 20V, Negative-QTOF	splash10-0a4i-0000090000-7936dd3d1a6188ec87f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(16:0/8-O-16:0) 40V, Negative-QTOF	splash10-0aba-0490040000-b619093f1d7540b1be85	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

74849761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126457339

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 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for FAHFA(16:0/8-O-16:0) (HMDB0112123)

MOL for HMDB0112123 (FAHFA(16:0/8-O-16:0))

3D MOL for HMDB0112123 (FAHFA(16:0/8-O-16:0))

3D SDF for HMDB0112123 (FAHFA(16:0/8-O-16:0))

3D-SDF for HMDB0112123 (FAHFA(16:0/8-O-16:0))

PDB for HMDB0112123 (FAHFA(16:0/8-O-16:0))

3D PDB for HMDB0112123 (FAHFA(16:0/8-O-16:0))

SMILES for HMDB0112123 (FAHFA(16:0/8-O-16:0))

INCHI for HMDB0112123 (FAHFA(16:0/8-O-16:0))

Structure for HMDB0112123 (FAHFA(16:0/8-O-16:0))

3D Structure for HMDB0112123 (FAHFA(16:0/8-O-16:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra