MiMeDB: Showing metabocard for DG(16:1(9Z)/14:1(9Z)/0:0) (MMDBc0060188)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:25:10 UTC

Update Date

2023-02-03 21:25:10 UTC

Metabolite ID

MMDBc0060188

Metabolite Identification

Common Name

DG(16:1(9Z)/14:1(9Z)/0:0)

Description

DG(16:1(9Z)/14:1(9Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(16:1(9Z)/14:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

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


  Mrv0541 02231221062D          

 39 38  0  0  1  0            999 V2000
   25.6177   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9426   -4.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2675   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2929   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5924   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4158   -5.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304   -5.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3043   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0188   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4477   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1622   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8767   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5911   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3056   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7345   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4490   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1634   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4131   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1276   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8421   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5565   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2711   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1289   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8434   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5579   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2723   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9869   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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  5  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0007125
     RDKit          3D
DG(16:1(9Z)/14:1(9Z)/0:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
  -13.5276    1.3436   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3483    1.9484    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0693    2.6649    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8164    1.8422    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6622    1.2902   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6051    0.0026   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6936   -1.0382    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5733   -2.0100    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173   -1.5388    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.6334   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499   -0.2296    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -1.4165    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.9723    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -2.2199    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -3.2002    1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -2.2777    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3346    0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8224   -3.9447   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.9202   -2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -2.7698    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.8319   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.0919   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.2571   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.1551   -1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.5523   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.3896   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    2.0493   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    1.0877   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1298   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    0.7878    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -0.2141    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6689   -0.3540    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    0.4301    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    1.1778    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476    1.9876    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    1.1002    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945    1.9924    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    1.0569    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4556    0.2210   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6002    1.5318   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9236    1.8054   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072    1.1299    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1704    2.7035    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0654    3.1512    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9910    3.5182    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6752    1.1769    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9732    2.6047    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770    2.0007   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4844   -0.2781   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0932   -0.7019    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5742   -1.6973   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8434   -2.7584    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5274   -2.6289   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1830   -1.0186    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -2.4107    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.3119   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.1116   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    0.3608    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    0.4373   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.8822   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -2.1587    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.5867    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.2626   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -4.1786    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -4.7073   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -4.4289   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.1993   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.1928    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -3.5850    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.5668   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.7596   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -0.2178   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    1.2272   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.8489   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.2431   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    2.7815   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    2.6591   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    1.7051   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    0.5557   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -0.5088   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -0.5586   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    1.3668    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    1.4739    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -0.8907    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -1.1254    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284   -0.3322    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    1.0790    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8040    1.8609    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    0.4559    3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0996    2.6468    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884    2.7226    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9994    0.3353    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1640    0.6360    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3271    2.4031    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    2.7353    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5284    0.9940   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7176    0.0611    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7972    1.4461    0.2840 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  2  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
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 31 32  2  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
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  4 46  1  0
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 13 62  1  0
 13 63  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
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 20 69  1  0
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 26 74  1  0
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 27 76  1  0
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 31 84  1  0
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 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END


  Mrv0541 02231221062D          

 39 38  0  0  1  0            999 V2000
   25.6177   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9426   -4.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2675   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2929   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5924   -4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4158   -5.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304   -5.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3043   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0188   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4477   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1622   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8767   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5911   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3056   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7345   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4490   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1634   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   -3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4131   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1276   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8421   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5565   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2711   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1289   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8434   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5579   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2723   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9869   -5.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7013   -6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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  5  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060188

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1

> <INCHI_KEY>
QLNBBFHLOKNQAA-VMNLQMMRSA-N

> <FORMULA>
C33H60O5

> <MOLECULAR_WEIGHT>
536.8265

> <EXACT_MASS>
536.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.24265413005328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
10.390113138666667

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
160.73010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007125
     RDKit          3D
DG(16:1(9Z)/14:1(9Z)/0:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
  -13.5276    1.3436   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3483    1.9484    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0693    2.6649    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8164    1.8422    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6622    1.2902   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6051    0.0026   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6936   -1.0382    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5733   -2.0100    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7099   -1.8319   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.0919   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.2571   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4770    0.1298   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    0.7878    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -0.2141    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6689   -0.3540    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    0.4301    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    1.1778    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5274   -2.6289   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7700    0.4373   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.8822   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -2.1587    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.5867    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7552   -4.4289   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.1993   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.1928    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -3.5850    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.5668   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.7596   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -0.2178   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    1.2272   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.8489   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.2431   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    2.7815   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    2.6591   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    1.7051   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    0.5557   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -0.5088   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -0.5586   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6780   -0.8907    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -1.1254    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284   -0.3322    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8040    1.8609    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  9 10  1  0
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 38 97  1  0
 38 98  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      47.820  -8.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      46.560  -8.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.299  -8.054   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      49.080  -8.781   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      44.039  -8.781   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      45.576 -10.236   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      47.657 -10.292   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      22.700  -8.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.034  -8.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.368  -8.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.701  -8.781   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.035  -8.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.369  -8.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.702  -8.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.036  -8.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.370  -8.781   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.703  -8.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.037  -8.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.371  -8.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.704  -8.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.038  -8.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.372  -8.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.705  -8.011   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      42.705  -6.471   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.904 -11.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.238 -10.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.572 -11.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.905 -10.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.239 -11.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.573 -11.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.907 -10.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.240 -11.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.574 -10.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.908 -11.006   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.241 -10.236   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.575 -11.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.909 -10.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.242 -11.006   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      44.242 -12.546   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   23                                                       
CONECT    6    2   38                                                       
CONECT    7    2                                                            
CONECT    8    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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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    6   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

COMPND    HMDB0007125
HETATM    1  C1  UNL     1     -13.528   1.344  -0.521  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.348   1.948   0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.069   2.665   1.069  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.816   1.842   0.951  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.662   1.290  -0.376  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.605   0.003  -0.667  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.694  -1.038   0.336  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.573  -2.010   0.464  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.217  -1.539   0.781  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.569  -0.633  -0.200  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.150  -0.230   0.205  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.251  -1.416   0.329  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.843  -0.972   0.689  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.005  -2.220   0.791  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.330  -3.200   1.482  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.830  -2.278   0.085  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.922  -3.335   0.051  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.822  -3.945  -1.348  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.397  -2.920  -2.191  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.473  -2.770   0.324  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.710  -1.832  -0.679  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.866  -1.092  -0.855  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.813  -1.257  -0.061  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.899  -0.155  -1.975  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.184   0.552  -2.211  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.696   1.390  -1.094  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.992   2.049  -1.524  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.065   1.088  -1.913  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.477   0.130  -0.856  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.043   0.788   0.378  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.432  -0.214   1.401  1.00  0.00           C  
HETATM   32  C27 UNL     1       8.669  -0.354   1.828  1.00  0.00           C  
HETATM   33  C28 UNL     1       9.841   0.430   1.380  1.00  0.00           C  
HETATM   34  C29 UNL     1      10.502   1.178   2.501  1.00  0.00           C  
HETATM   35  C30 UNL     1      11.648   1.988   1.963  1.00  0.00           C  
HETATM   36  C31 UNL     1      12.651   1.100   1.303  1.00  0.00           C  
HETATM   37  C32 UNL     1      13.794   1.992   0.823  1.00  0.00           C  
HETATM   38  C33 UNL     1      14.792   1.057   0.139  1.00  0.00           C  
HETATM   39  H1  UNL     1     -13.456   0.221  -0.486  1.00  0.00           H  
HETATM   40  H2  UNL     1     -14.600   1.532  -0.834  1.00  0.00           H  
HETATM   41  H3  UNL     1     -12.924   1.805  -1.307  1.00  0.00           H  
HETATM   42  H4  UNL     1     -13.507   1.130   1.572  1.00  0.00           H  
HETATM   43  H5  UNL     1     -14.170   2.703   1.006  1.00  0.00           H  
HETATM   44  H6  UNL     1     -12.065   3.151   2.075  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.991   3.518   0.345  1.00  0.00           H  
HETATM   46  H8  UNL     1     -10.675   1.177   1.812  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.973   2.605   1.073  1.00  0.00           H  
HETATM   48  H10 UNL     1     -10.577   2.001  -1.207  1.00  0.00           H  
HETATM   49  H11 UNL     1     -10.484  -0.278  -1.730  1.00  0.00           H  
HETATM   50  H12 UNL     1     -11.093  -0.702   1.323  1.00  0.00           H  
HETATM   51  H13 UNL     1     -11.574  -1.697  -0.018  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.843  -2.758   1.286  1.00  0.00           H  
HETATM   53  H15 UNL     1      -9.527  -2.629  -0.484  1.00  0.00           H  
HETATM   54  H16 UNL     1      -8.183  -1.019   1.779  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.513  -2.411   0.938  1.00  0.00           H  
HETATM   56  H18 UNL     1      -8.094   0.312  -0.401  1.00  0.00           H  
HETATM   57  H19 UNL     1      -7.437  -1.112  -1.207  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.200   0.361   1.146  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.770   0.437  -0.589  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.159  -1.882  -0.692  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.536  -2.159   1.073  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.871  -0.587   1.748  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.400  -0.263  -0.009  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.160  -4.179   0.708  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.029  -4.707  -1.308  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.755  -4.429  -1.661  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.063  -2.199  -2.171  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.435  -2.193   1.290  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.200  -3.585   0.324  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.062   0.567  -1.848  1.00  0.00           H  
HETATM   71  H33 UNL     1       1.688  -0.760  -2.906  1.00  0.00           H  
HETATM   72  H34 UNL     1       3.961  -0.218  -2.437  1.00  0.00           H  
HETATM   73  H35 UNL     1       3.026   1.227  -3.094  1.00  0.00           H  
HETATM   74  H36 UNL     1       3.791   0.849  -0.150  1.00  0.00           H  
HETATM   75  H37 UNL     1       2.991   2.243  -0.878  1.00  0.00           H  
HETATM   76  H38 UNL     1       5.326   2.782  -0.749  1.00  0.00           H  
HETATM   77  H39 UNL     1       4.738   2.659  -2.415  1.00  0.00           H  
HETATM   78  H40 UNL     1       6.947   1.705  -2.229  1.00  0.00           H  
HETATM   79  H41 UNL     1       5.755   0.556  -2.831  1.00  0.00           H  
HETATM   80  H42 UNL     1       7.288  -0.509  -1.282  1.00  0.00           H  
HETATM   81  H43 UNL     1       5.637  -0.559  -0.614  1.00  0.00           H  
HETATM   82  H44 UNL     1       6.183   1.367   0.836  1.00  0.00           H  
HETATM   83  H45 UNL     1       7.847   1.474   0.198  1.00  0.00           H  
HETATM   84  H46 UNL     1       6.678  -0.891   1.849  1.00  0.00           H  
HETATM   85  H47 UNL     1       8.861  -1.125   2.593  1.00  0.00           H  
HETATM   86  H48 UNL     1      10.628  -0.332   1.037  1.00  0.00           H  
HETATM   87  H49 UNL     1       9.707   1.079   0.531  1.00  0.00           H  
HETATM   88  H50 UNL     1       9.804   1.861   3.031  1.00  0.00           H  
HETATM   89  H51 UNL     1      10.849   0.456   3.276  1.00  0.00           H  
HETATM   90  H52 UNL     1      12.100   2.647   2.739  1.00  0.00           H  
HETATM   91  H53 UNL     1      11.288   2.723   1.179  1.00  0.00           H  
HETATM   92  H54 UNL     1      12.999   0.335   1.995  1.00  0.00           H  
HETATM   93  H55 UNL     1      12.164   0.636   0.398  1.00  0.00           H  
HETATM   94  H56 UNL     1      14.327   2.403   1.702  1.00  0.00           H  
HETATM   95  H57 UNL     1      13.391   2.735   0.135  1.00  0.00           H  
HETATM   96  H58 UNL     1      14.528   0.994  -0.951  1.00  0.00           H  
HETATM   97  H59 UNL     1      14.718   0.061   0.618  1.00  0.00           H  
HETATM   98  H60 UNL     1      15.797   1.446   0.284  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6   48
CONECT    6    7   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   15   16
CONECT   16   17
CONECT   17   18   20   64
CONECT   18   19   65   66
CONECT   19   67
CONECT   20   21   68   69
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28   76   77
CONECT   28   29   78   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   96   97   98
END

HMDB0007125
     RDKit          3D
DG(16:1(9Z)/14:1(9Z)/0:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
  -13.5276    1.3436   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3483    1.9484    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0693    2.6649    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8164    1.8422    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6622    1.2902   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6051    0.0026   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6936   -1.0382    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5733   -2.0100    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173   -1.5388    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695   -0.6334   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499   -0.2296    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -1.4165    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.9723    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -2.2199    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -3.2002    1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -2.2777    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3346    0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8224   -3.9447   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.9202   -2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -2.7698    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.8319   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.0919   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.2571   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.1551   -1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    0.5523   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.3896   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    2.0493   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    1.0877   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1298   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    0.7878    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -0.2141    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6689   -0.3540    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    0.4301    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    1.1778    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476    1.9876    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    1.1002    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945    1.9924    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    1.0569    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4556    0.2210   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6002    1.5318   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9236    1.8054   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072    1.1299    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1704    2.7035    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0654    3.1512    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9910    3.5182    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6752    1.1769    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9732    2.6047    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9608   -0.2178   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6780   -0.8907    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8040    1.8609    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    0.4559    3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0996    2.6468    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884    2.7226    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3271    2.4031    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5284    0.9940   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7176    0.0611    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7972    1.4461    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 38 98  1  0
M  END

Synonyms

Value	Source
Diacylglycerol(30:2)	HMDB
Diglyceride	HMDB
Diacylglycerol(16:1/14:1)	HMDB
1-Palmitoleoyl-2-myristoleoyl-sn-glycerol	HMDB
Diacylglycerol	HMDB
DAG(30:2)	HMDB
DAG(16:1/14:1)	HMDB
DG(30:2)	HMDB
1-(9Z-Hexadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycerol	HMDB
DG(16:1/14:1)	HMDB
DG(16:1(9Z)/14:1(9Z)/0:0)	Lipid Annotator

Molecular Formula

C₃₃H₆₀O₅

Average Mass

536.8265

Monoisotopic Mass

536.44407503

IUPAC Name

(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1

InChI Key

QLNBBFHLOKNQAA-VMNLQMMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	9.22	ALOGPS
logP	10.39	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	160.73 m³·mol⁻¹	ChemAxon
Polarizability	68.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4u-7485590000-c8544534ceaed11be573	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(16:1(9Z)/14:1(9Z)/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000090000-2eb9df81c4956bfe976f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03z9-0099090000-7f837d8d58bdda34ccb3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ilr-0099090000-6fe4bea6de4d77c01d9b	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f9i-0092070000-7fa87a98a76d5f999ffa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-2090000000-474de9f4baa5ae886228	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ug0-1490000000-3caff71d2c33844ff9c3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-3582290000-27374a666a13565b65e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-7591110000-ac53a39babb908324bb0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9461000000-e96ceb23432d663e17b0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-ef11e6e9283a0246b00b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000090000-ef11e6e9283a0246b00b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-0019000000-41ae873ec79c90a3722e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000090000-f0354ea452161ae829be	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03z9-0088090000-05d46f7362b9265faef1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ilr-0088090000-04ab56c5ae1c7272fb60	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037169	TG(10:0/14:1(9Z)/16:1(9Z))	Decanoate (N-C10:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037270	TG(12:0/14:1(9Z)/16:1(9Z))	DG(16:1(9Z)/14:1(9Z)/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037343	TG(14:0/14:1(9Z)/16:1(9Z))	DG(16:1(9Z)/14:1(9Z)/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0007125

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

53478034

PDB ID

Not Available

ChEBI ID

88468

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(16:1(9Z)/14:1(9Z)/0:0) (MMDBc0060188)

MOL for #<Metabolite:0x00007f560a4909a0>

3D MOL for #<Metabolite:0x00007f560a4909a0>

3D SDF for #<Metabolite:0x00007f560a4909a0>

3D-SDF for #<Metabolite:0x00007f560a4909a0>

PDB for #<Metabolite:0x00007f560a4909a0>

3D PDB for #<Metabolite:0x00007f560a4909a0>

SMILES for #<Metabolite:0x00007f560a4909a0>

INCHI for #<Metabolite:0x00007f560a4909a0>

Structure for #<Metabolite:0x00007f560a4909a0>

3D Structure for #<Metabolite:0x00007f560a4909a0>