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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:04:19 UTC

Update Date

2021-09-26 23:03:50 UTC

HMDB ID

HMDB0251679

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol

Description

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161518352D          

 45 44  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   12.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0251679
     RDKit          3D
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol
115114  0  0  0  0  0  0  0  0999 V2000
   10.2953    5.5208   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7499    4.0874   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    3.2063   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    1.7207   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814    1.6280   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    0.3643   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -0.8599   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455   -1.4397   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076   -2.5602   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -2.6022   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.6097    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -1.2197   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -2.4724   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.0475    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -2.0613    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -2.5033    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.4360    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.4490    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.2759    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.6083    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7648    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.2303   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.4639   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -3.0058   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -4.3187   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.4378   -3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.4599    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.0198   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.6680   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.8821   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409   -0.0465   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.4038   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -1.4242    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -1.0465    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.2730    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.5872    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -0.4301    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4636   -0.2285    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4274    0.8334    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9731    2.2299    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    3.2436    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7096    3.3157    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4133    2.1766   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1084    2.7014   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0373    3.2118   -2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    5.6755    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159    5.7471   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7880    3.5139   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0637    3.2684    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9179    1.2291   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    2.0439   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4613    2.3460   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    0.4780   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6431   -1.6258   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327   -1.9102   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   -0.7175   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -3.4285   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -3.5375   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -2.0019    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -0.6783    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.4300   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -0.8285   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -2.0949   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -3.1906   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.9802    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -3.4329    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3153   -4.7785   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -4.9238   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.2563   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3538    3.1343   -3.4516 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
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 12 13  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
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 20 21  1  0
 21 22  1  0
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 45114  1  0
 45115  1  0
M  END


  Mrv1533004161518352D          

 45 44  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   12.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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 36 35  1  4  0  0  0
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 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251679

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

> <INCHI_KEY>
GAKUNXBDVGLOFS-UHFFFAOYSA-N

> <FORMULA>
C39H70O6

> <MOLECULAR_WEIGHT>
634.983

> <EXACT_MASS>
634.517239974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.47944504728682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
12.609513209

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.552369988999939

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
188.2856

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251679
     RDKit          3D
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol
115114  0  0  0  0  0  0  0  0999 V2000
   10.2953    5.5208   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7499    4.0874   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    3.2063   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    1.7207   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814    1.6280   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    0.3643   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -0.8599   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455   -1.4397   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076   -2.5602   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -2.6022   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.6097    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -1.2197   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -2.4724   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.0475    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -2.0613    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -2.5033    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.4360    3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.4490    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.2759    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.6083    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7648    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.2303   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.4639   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -3.0058   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -4.3187   -2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.4378   -3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.4599    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.0198   -0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.6680   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.8821   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409   -0.0465   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.4038   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -1.4242    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1823    0.5872    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4274    0.8334    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9731    2.2299    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1084    2.7014   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0373    3.2118   -2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    5.6755    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159    5.7471   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209    6.2659   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478    4.1837   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5343    3.7448    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880    3.5139   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0637    3.2684    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    1.4442    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4613    2.3460   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    0.4780   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6431   -1.6258   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327   -1.9102   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   -0.7175   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -3.4285   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -3.5375   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0031    1.2563   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3971   -0.2685   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6400   -2.0572   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0984   -1.8859    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.3751   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    1.0776    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449    1.5844    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    0.6196    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511   -1.4719    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4501   -0.6039    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314   -0.0902    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0588   -1.2206    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0150    0.4916    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2526    0.7674    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2539    2.3557    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    2.4963    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7842    3.0886    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5342    4.2510    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4887    4.1742    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9542    3.6885   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0999    1.6751    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6459    1.4550   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8093    3.4991   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6555    1.8449   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1009    2.6147   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7801    4.2629   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3538    3.1343   -3.4516 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
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 15 71  1  0
 15 72  1  0
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 33 89  1  0
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 34 91  1  0
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 36 95  1  0
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 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      50.035  18.108   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.703  19.648   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      54.036  20.418   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      54.036  21.958   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      52.703  22.728   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      55.370  22.728   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      54.036  17.338   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      55.370  19.648   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      70.040  20.418   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.040  21.958   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.374  22.728   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      71.374  24.268   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.708  25.038   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      72.708  26.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0251679
HETATM    1  C1  UNL     1      10.295   5.521  -0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.750   4.087  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.542   3.206  -0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.922   1.721  -0.692  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.581   1.628  -1.996  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.084   0.364  -2.503  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.140  -0.860  -2.110  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.645  -1.440  -0.862  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.708  -2.560  -1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.491  -2.602  -0.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.725  -1.610   0.160  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.476  -1.220  -0.638  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.661  -2.472  -0.826  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.268  -3.047   0.511  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.371  -2.061   1.215  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.970  -2.503   2.607  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.991  -1.436   3.108  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.777  -1.449   2.237  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.855  -2.276   2.503  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.586  -0.608   1.142  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.409  -0.765   0.434  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.698  -1.230  -0.987  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.350  -2.464  -1.056  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.675  -3.006  -2.269  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.363  -4.319  -2.325  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.414  -2.438  -3.341  1.00  0.00           O  
HETATM   27  C23 UNL     1      -0.474   0.460   0.292  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.609  -0.020  -0.403  1.00  0.00           O  
HETATM   29  C24 UNL     1      -2.703   0.668  -0.808  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.776   1.882  -0.592  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.841  -0.046  -1.520  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.867  -1.404  -0.861  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.088  -1.424   0.603  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.372  -1.047   1.215  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.914   0.273   0.887  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.182   0.587   1.731  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.221  -0.430   1.556  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.464  -0.229   2.310  1.00  0.00           C  
HETATM   39  C33 UNL     1     -10.427   0.833   1.970  1.00  0.00           C  
HETATM   40  C34 UNL     1      -9.973   2.230   1.944  1.00  0.00           C  
HETATM   41  C35 UNL     1     -11.054   3.244   1.719  1.00  0.00           C  
HETATM   42  C36 UNL     1     -11.710   3.316   0.428  1.00  0.00           C  
HETATM   43  C37 UNL     1     -12.413   2.177  -0.164  1.00  0.00           C  
HETATM   44  C38 UNL     1     -13.108   2.701  -1.467  1.00  0.00           C  
HETATM   45  C39 UNL     1     -12.037   3.212  -2.389  1.00  0.00           C  
HETATM   46  H1  UNL     1      10.186   5.675   0.979  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.316   5.747  -0.579  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.021   6.266  -0.512  1.00  0.00           H  
HETATM   49  H4  UNL     1      11.148   4.184  -1.492  1.00  0.00           H  
HETATM   50  H5  UNL     1      11.534   3.745   0.259  1.00  0.00           H  
HETATM   51  H6  UNL     1       8.788   3.514  -1.181  1.00  0.00           H  
HETATM   52  H7  UNL     1       9.064   3.268   0.565  1.00  0.00           H  
HETATM   53  H8  UNL     1      10.535   1.444   0.200  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.918   1.229  -0.715  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.846   2.044  -2.765  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.461   2.346  -2.035  1.00  0.00           H  
HETATM   57  H12 UNL     1      11.575   0.478  -3.559  1.00  0.00           H  
HETATM   58  H13 UNL     1      11.643  -1.626  -2.799  1.00  0.00           H  
HETATM   59  H14 UNL     1      11.533  -1.910  -0.309  1.00  0.00           H  
HETATM   60  H15 UNL     1      10.145  -0.717  -0.210  1.00  0.00           H  
HETATM   61  H16 UNL     1      10.095  -3.429  -1.628  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.890  -3.537  -0.827  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.437  -2.002   1.172  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.268  -0.678   0.378  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.899  -0.430  -0.180  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.831  -0.829  -1.617  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.673  -2.095  -1.269  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.095  -3.191  -1.525  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.662  -3.980   0.245  1.00  0.00           H  
HETATM   70  H25 UNL     1       6.086  -3.433   1.117  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.417  -2.017   0.638  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.774  -1.057   1.313  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.783  -2.540   3.330  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.449  -3.469   2.610  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.411  -0.439   3.149  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.675  -1.749   4.114  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.260  -1.581   0.851  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.225  -1.198  -1.608  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.388  -0.471  -1.429  1.00  0.00           H  
HETATM   80  H35 UNL     1       3.430  -4.191  -2.595  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.315  -4.779  -1.326  1.00  0.00           H  
HETATM   82  H37 UNL     1       1.845  -4.924  -3.107  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.003   1.256  -0.265  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.733   0.831   1.307  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.728   0.506  -1.623  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.397  -0.268  -2.562  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.916  -1.960  -1.056  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.640  -2.057  -1.387  1.00  0.00           H  
HETATM   89  H44 UNL     1      -3.781  -2.479   0.936  1.00  0.00           H  
HETATM   90  H45 UNL     1      -3.233  -0.786   1.045  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.208  -1.061   2.342  1.00  0.00           H  
HETATM   92  H47 UNL     1      -6.098  -1.886   0.972  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.280   0.375  -0.171  1.00  0.00           H  
HETATM   94  H49 UNL     1      -5.209   1.078   1.081  1.00  0.00           H  
HETATM   95  H50 UNL     1      -7.445   1.584   1.442  1.00  0.00           H  
HETATM   96  H51 UNL     1      -6.827   0.620   2.795  1.00  0.00           H  
HETATM   97  H52 UNL     1      -7.851  -1.472   1.844  1.00  0.00           H  
HETATM   98  H53 UNL     1      -8.450  -0.604   0.443  1.00  0.00           H  
HETATM   99  H54 UNL     1      -9.231  -0.090   3.433  1.00  0.00           H  
HETATM  100  H55 UNL     1     -10.059  -1.221   2.387  1.00  0.00           H  
HETATM  101  H56 UNL     1     -11.015   0.492   1.068  1.00  0.00           H  
HETATM  102  H57 UNL     1     -11.253   0.767   2.799  1.00  0.00           H  
HETATM  103  H58 UNL     1      -9.254   2.356   1.030  1.00  0.00           H  
HETATM  104  H59 UNL     1      -9.359   2.496   2.822  1.00  0.00           H  
HETATM  105  H60 UNL     1     -11.784   3.089   2.573  1.00  0.00           H  
HETATM  106  H61 UNL     1     -10.534   4.251   1.932  1.00  0.00           H  
HETATM  107  H62 UNL     1     -12.489   4.174   0.460  1.00  0.00           H  
HETATM  108  H63 UNL     1     -10.954   3.689  -0.369  1.00  0.00           H  
HETATM  109  H64 UNL     1     -13.100   1.675   0.479  1.00  0.00           H  
HETATM  110  H65 UNL     1     -11.646   1.455  -0.574  1.00  0.00           H  
HETATM  111  H66 UNL     1     -13.809   3.499  -1.168  1.00  0.00           H  
HETATM  112  H67 UNL     1     -13.655   1.845  -1.867  1.00  0.00           H  
HETATM  113  H68 UNL     1     -11.101   2.615  -2.248  1.00  0.00           H  
HETATM  114  H69 UNL     1     -11.780   4.263  -2.195  1.00  0.00           H  
HETATM  115  H70 UNL     1     -12.354   3.134  -3.452  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7    7   57
CONECT    7    8   58
CONECT    8    9   59   60
CONECT    9   10   10   61
CONECT   10   11   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   27   77
CONECT   22   23   78   79
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   80   81   82
CONECT   27   28   83   84
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45  113  114  115
END

HMDB0251679
     RDKit          3D
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol
115114  0  0  0  0  0  0  0  0999 V2000
   10.2953    5.5208   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7499    4.0874   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    3.2063   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    1.7207   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814    1.6280   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    0.3643   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -0.8599   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455   -1.4397   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076   -2.5602   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -2.6022   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1823    0.5872    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -0.4301    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4636   -0.2285    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₉H₇₀O₆

Average Molecular Weight

634.983

Monoisotopic Molecular Weight

634.517239974

IUPAC Name

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

Traditional Name

1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

InChI Key

GAKUNXBDVGLOFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	10.06	ALOGPS
logP	12.61	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.29 m³·mol⁻¹	ChemAxon
Polarizability	82.48 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
DeepCCS	[M+H]+	262.535	30932474
DeepCCS	[M-H]-	260.177	30932474
DeepCCS	[M-2H]-	293.202	30932474
DeepCCS	[M+Na]+	268.628	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC	5008.4	Standard polar	33892256
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC	4012.9	Standard non polar	33892256
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCC=CCC=CCCCCC	4312.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 10V, Positive-QTOF	splash10-0006-0000009000-0c84a0a81b292d9b25cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 20V, Positive-QTOF	splash10-0006-0000009000-0c84a0a81b292d9b25cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 40V, Positive-QTOF	splash10-03xu-9099009000-7b54c50d22d3b5ffdc55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 10V, Positive-QTOF	splash10-0a4i-0000009000-ef98e47e9852b68f6423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 20V, Positive-QTOF	splash10-0a4i-0000009000-ef98e47e9852b68f6423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 40V, Positive-QTOF	splash10-0a4i-0000009000-ef98e47e9852b68f6423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 10V, Positive-QTOF	splash10-0udi-0000009000-a7dfa630d77ad60c9f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 20V, Positive-QTOF	splash10-0udi-0000009000-a7dfa630d77ad60c9f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol 40V, Positive-QTOF	splash10-056r-0019043000-f422a3aed1d572c4401f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

53827958

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol (HMDB0251679)

MOL for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D MOL for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D SDF for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D-SDF for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

PDB for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D PDB for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

SMILES for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

INCHI for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

Structure for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

3D Structure for HMDB0251679 (1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra