MiMeDB: Showing metabocard for TG(12:0/14:0/20:0) (MMDBc0047432)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:25:17 UTC

Update Date

2024-04-30 20:26:13 UTC

Metabolite ID

MMDBc0047432

Metabolite Identification

Common Name

TG(12:0/14:0/20:0)

Description

TG(12:0/14:0/20:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(12:0/14:0/20:0) is made up of one dodecanoyl(R1), one tetradecanoyl(R2), and one eicosanoyl(R3).

Structure

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

TG(12:0/14:0/20:0)
  Mrv1652308101902412D          

 56 55  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  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
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0095312
     RDKit          3D
TG(12:0/14:0/20:0)
149148  0  0  0  0  0  0  0  0999 V2000
   -2.4599    2.5286   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.7065   -2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.9918   -4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.1945   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.9358   -4.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    2.2388   -4.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.2582   -4.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -0.0282   -5.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -1.0531   -5.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -2.2576   -6.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -3.3984   -5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -4.4606   -6.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -5.7117   -6.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.6862   -5.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -6.3420   -4.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -7.5768   -3.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -7.2675   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -6.1502   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -6.0569    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -4.9492    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -4.2577    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -4.6398    2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.5328    2.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -3.2712    4.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7207   -3.1906    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -2.7322    4.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.3990    5.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6522    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.8368    6.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    0.6890    6.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.3536    7.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    2.8700    7.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    3.3923    6.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    4.9132    6.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    5.4936    4.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    6.9818    4.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    7.6871    3.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    7.4501    3.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    7.9094    4.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -2.1144    4.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.1310    5.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -3.2718    6.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.0085    6.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -0.0660    5.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    0.6016    4.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.5620    3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    2.1928    2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.1068    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    1.6764    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.5642    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.3607   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -1.4878   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.0324   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -2.1783   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -3.1022   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    2.6741   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    3.3056   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.5340   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.8055   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    3.5908   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    3.9055   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.1391   -4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    3.3539   -5.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    4.0290   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    1.1663   -5.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    1.6709   -3.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    3.1752   -4.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    2.6221   -6.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.8040   -5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    1.0373   -3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    0.1195   -6.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -0.5218   -5.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -0.7916   -5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -1.4009   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -2.5875   -5.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -1.9688   -7.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.0260   -5.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -3.6689   -4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.9537   -7.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -4.6505   -6.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -5.4231   -6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -6.2438   -7.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -7.6234   -6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -7.1166   -5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -6.0570   -4.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -5.5982   -3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -7.9661   -3.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -8.3356   -3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -8.1883   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -7.1092   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -5.1659   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -6.3757   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -6.9933    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -5.9799   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -2.6303    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -3.7250    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -4.1457    4.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -4.1778    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.4900    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -1.0440    6.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.1431    7.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    1.0312    5.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.9437    6.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    1.0534    7.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    1.0849    8.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    3.2564    8.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    3.2569    7.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

TG(12:0/14:0/20:0)
  Mrv1652308101902412D          

 56 55  0  0  1  0            999 V2000
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   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21  6  1  0  0  0  0
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 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  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047432

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1

> <INCHI_KEY>
FNKDFKYDCKFOPA-DXQCBLCSSA-N

> <FORMULA>
C49H94O6

> <MOLECULAR_WEIGHT>
779.285

> <EXACT_MASS>
778.705040747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
104.9417570607122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.54

> <JCHEM_LOGP>
18.035010354333338

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
232.08830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0095312
     RDKit          3D
TG(12:0/14:0/20:0)
149148  0  0  0  0  0  0  0  0999 V2000
   -2.4599    2.5286   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.7065   -2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.9918   -4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.1945   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.9358   -4.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    2.2388   -4.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.2582   -4.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -0.0282   -5.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -1.0531   -5.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -2.2576   -6.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -3.3984   -5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -4.4606   -6.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -5.7117   -6.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.6862   -5.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -6.3420   -4.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1988   -4.2577    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(12:0/14:0/20:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   36                                                       
CONECT    6    2   21                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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                                                            
CONECT   36    5   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0095312
HETATM    1  C1  UNL     1      -2.460   2.529  -2.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.993   2.707  -2.867  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.825   2.992  -4.328  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.586   3.194  -4.741  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.460   1.936  -4.492  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.846   2.239  -4.917  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.914   1.258  -4.783  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.909  -0.028  -5.481  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.882  -1.053  -5.136  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.133  -2.258  -6.058  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.142  -3.398  -5.758  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.447  -4.461  -6.729  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.713  -5.712  -6.788  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.758  -6.686  -5.699  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.239  -6.342  -4.361  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.347  -7.577  -3.431  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.802  -7.268  -2.091  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.451  -6.150  -1.347  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.722  -6.057   0.002  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.271  -4.949   0.792  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.199  -4.258   0.306  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.779  -4.640   2.078  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.384  -3.533   2.717  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.737  -3.271   4.103  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.721  -3.191   3.878  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.523  -2.732   4.931  1.00  0.00           O  
HETATM   27  C24 UNL     1      -1.494  -1.399   5.342  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.702  -0.652   4.684  1.00  0.00           O  
HETATM   29  C25 UNL     1      -2.306  -0.837   6.449  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.152   0.689   6.356  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.955   1.354   7.417  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.876   2.870   7.365  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.393   3.392   6.036  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.290   4.913   6.074  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.799   5.494   4.747  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.678   6.982   4.829  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.136   7.687   3.592  1.00  0.00           C  
HETATM   38  C34 UNL     1      -5.576   7.450   3.231  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.514   7.909   4.322  1.00  0.00           C  
HETATM   40  O5  UNL     1       1.372  -2.114   4.554  1.00  0.00           O  
HETATM   41  C36 UNL     1       2.175  -2.131   5.667  1.00  0.00           C  
HETATM   42  O6  UNL     1       2.290  -3.272   6.235  1.00  0.00           O  
HETATM   43  C37 UNL     1       2.905  -1.009   6.271  1.00  0.00           C  
HETATM   44  C38 UNL     1       3.577  -0.066   5.321  1.00  0.00           C  
HETATM   45  C39 UNL     1       2.602   0.602   4.430  1.00  0.00           C  
HETATM   46  C40 UNL     1       3.210   1.562   3.428  1.00  0.00           C  
HETATM   47  C41 UNL     1       2.124   2.193   2.561  1.00  0.00           C  
HETATM   48  C42 UNL     1       1.327   1.107   1.856  1.00  0.00           C  
HETATM   49  C43 UNL     1       0.277   1.676   0.949  1.00  0.00           C  
HETATM   50  C44 UNL     1      -0.536   0.564   0.314  1.00  0.00           C  
HETATM   51  C45 UNL     1       0.322  -0.361  -0.478  1.00  0.00           C  
HETATM   52  C46 UNL     1      -0.474  -1.488  -1.109  1.00  0.00           C  
HETATM   53  C47 UNL     1      -1.534  -1.032  -2.049  1.00  0.00           C  
HETATM   54  C48 UNL     1      -2.305  -2.178  -2.663  1.00  0.00           C  
HETATM   55  C49 UNL     1      -1.417  -3.102  -3.450  1.00  0.00           C  
HETATM   56  H1  UNL     1      -2.673   2.674  -1.499  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.043   3.306  -3.106  1.00  0.00           H  
HETATM   58  H3  UNL     1      -2.769   1.534  -2.900  1.00  0.00           H  
HETATM   59  H4  UNL     1      -0.445   1.805  -2.539  1.00  0.00           H  
HETATM   60  H5  UNL     1      -0.626   3.591  -2.302  1.00  0.00           H  
HETATM   61  H6  UNL     1      -1.404   3.906  -4.554  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.319   2.139  -4.868  1.00  0.00           H  
HETATM   63  H8  UNL     1       0.617   3.354  -5.844  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.028   4.029  -4.195  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.936   1.166  -5.092  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.355   1.671  -3.427  1.00  0.00           H  
HETATM   67  H12 UNL     1       3.174   3.175  -4.344  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.840   2.622  -6.006  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.904   1.804  -5.017  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.095   1.037  -3.671  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.934   0.120  -6.625  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.937  -0.522  -5.327  1.00  0.00           H  
HETATM   73  H18 UNL     1       1.846  -0.792  -5.192  1.00  0.00           H  
HETATM   74  H19 UNL     1       3.075  -1.401  -4.075  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.171  -2.587  -5.939  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.984  -1.969  -7.115  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.096  -3.026  -5.954  1.00  0.00           H  
HETATM   78  H23 UNL     1       2.204  -3.669  -4.715  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.403  -3.954  -7.775  1.00  0.00           H  
HETATM   80  H25 UNL     1       3.581  -4.651  -6.653  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.599  -5.423  -6.977  1.00  0.00           H  
HETATM   82  H27 UNL     1       1.912  -6.244  -7.802  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.193  -7.623  -6.073  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.816  -7.117  -5.589  1.00  0.00           H  
HETATM   85  H30 UNL     1       0.185  -6.057  -4.378  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.863  -5.598  -3.837  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.371  -7.966  -3.408  1.00  0.00           H  
HETATM   88  H33 UNL     1       0.686  -8.336  -3.911  1.00  0.00           H  
HETATM   89  H34 UNL     1       0.922  -8.188  -1.448  1.00  0.00           H  
HETATM   90  H35 UNL     1      -0.305  -7.109  -2.138  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.394  -5.166  -1.870  1.00  0.00           H  
HETATM   92  H37 UNL     1       2.525  -6.376  -1.213  1.00  0.00           H  
HETATM   93  H38 UNL     1       0.930  -6.993   0.552  1.00  0.00           H  
HETATM   94  H39 UNL     1      -0.369  -5.980  -0.156  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.132  -2.630   2.122  1.00  0.00           H  
HETATM   96  H41 UNL     1       2.457  -3.725   2.815  1.00  0.00           H  
HETATM   97  H42 UNL     1       0.966  -4.146   4.771  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.088  -4.178   3.489  1.00  0.00           H  
HETATM   99  H44 UNL     1      -0.894  -2.490   3.030  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.378  -1.044   6.387  1.00  0.00           H  
HETATM  101  H46 UNL     1      -1.948  -1.143   7.451  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.491   1.031   5.359  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.074   0.944   6.462  1.00  0.00           H  
HETATM  104  H49 UNL     1      -4.004   1.053   7.413  1.00  0.00           H  
HETATM  105  H50 UNL     1      -2.508   1.085   8.422  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.578   3.256   8.133  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.881   3.257   7.579  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.427   3.047   5.851  1.00  0.00           H  
HETATM  109  H54 UNL     1      -2.737   3.004   5.221  1.00  0.00           H  
HETATM  110  H55 UNL     1      -2.223   5.162   6.197  1.00  0.00           H  
HETATM  111  H56 UNL     1      -3.950   5.290   6.855  1.00  0.00           H  
HETATM  112  H57 UNL     1      -3.305   5.058   3.880  1.00  0.00           H  
HETATM  113  H58 UNL     1      -4.872   5.161   4.691  1.00  0.00           H  
HETATM  114  H59 UNL     1      -2.583   7.210   4.927  1.00  0.00           H  
HETATM  115  H60 UNL     1      -4.195   7.344   5.746  1.00  0.00           H  
HETATM  116  H61 UNL     1      -3.447   7.511   2.744  1.00  0.00           H  
HETATM  117  H62 UNL     1      -4.044   8.793   3.815  1.00  0.00           H  
HETATM  118  H63 UNL     1      -5.783   8.126   2.356  1.00  0.00           H  
HETATM  119  H64 UNL     1      -5.793   6.440   2.877  1.00  0.00           H  
HETATM  120  H65 UNL     1      -7.550   7.787   3.941  1.00  0.00           H  
HETATM  121  H66 UNL     1      -6.409   7.348   5.269  1.00  0.00           H  
HETATM  122  H67 UNL     1      -6.345   8.994   4.487  1.00  0.00           H  
HETATM  123  H68 UNL     1       3.752  -1.456   6.882  1.00  0.00           H  
HETATM  124  H69 UNL     1       2.288  -0.464   7.028  1.00  0.00           H  
HETATM  125  H70 UNL     1       4.127   0.705   5.905  1.00  0.00           H  
HETATM  126  H71 UNL     1       4.312  -0.630   4.674  1.00  0.00           H  
HETATM  127  H72 UNL     1       2.025  -0.187   3.914  1.00  0.00           H  
HETATM  128  H73 UNL     1       1.908   1.217   5.073  1.00  0.00           H  
HETATM  129  H74 UNL     1       3.970   1.032   2.836  1.00  0.00           H  
HETATM  130  H75 UNL     1       3.714   2.387   3.968  1.00  0.00           H  
HETATM  131  H76 UNL     1       1.421   2.788   3.173  1.00  0.00           H  
HETATM  132  H77 UNL     1       2.631   2.880   1.861  1.00  0.00           H  
HETATM  133  H78 UNL     1       0.743   0.589   2.671  1.00  0.00           H  
HETATM  134  H79 UNL     1       2.001   0.459   1.307  1.00  0.00           H  
HETATM  135  H80 UNL     1       0.711   2.353   0.180  1.00  0.00           H  
HETATM  136  H81 UNL     1      -0.428   2.266   1.584  1.00  0.00           H  
HETATM  137  H82 UNL     1      -1.249   1.064  -0.393  1.00  0.00           H  
HETATM  138  H83 UNL     1      -1.148   0.062   1.082  1.00  0.00           H  
HETATM  139  H84 UNL     1       0.840   0.193  -1.273  1.00  0.00           H  
HETATM  140  H85 UNL     1       1.060  -0.887   0.201  1.00  0.00           H  
HETATM  141  H86 UNL     1      -0.854  -2.100  -0.267  1.00  0.00           H  
HETATM  142  H87 UNL     1       0.245  -2.128  -1.654  1.00  0.00           H  
HETATM  143  H88 UNL     1      -1.060  -0.468  -2.873  1.00  0.00           H  
HETATM  144  H89 UNL     1      -2.264  -0.377  -1.558  1.00  0.00           H  
HETATM  145  H90 UNL     1      -2.809  -2.799  -1.882  1.00  0.00           H  
HETATM  146  H91 UNL     1      -3.112  -1.784  -3.314  1.00  0.00           H  
HETATM  147  H92 UNL     1      -0.531  -2.585  -3.870  1.00  0.00           H  
HETATM  148  H93 UNL     1      -1.991  -3.514  -4.305  1.00  0.00           H  
HETATM  149  H94 UNL     1      -1.069  -3.968  -2.854  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   95   96
CONECT   24   25   40   97
CONECT   25   26   98   99
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39  120  121  122
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53  141  142
CONECT   53   54  143  144
CONECT   54   55  145  146
CONECT   55  147  148  149
END

HMDB0095312
     RDKit          3D
TG(12:0/14:0/20:0)
149148  0  0  0  0  0  0  0  0999 V2000
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    2.1416   -3.3984   -5.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1988   -4.2577    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7207   -3.1906    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7019   -0.6522    4.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9552    1.3536    7.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    2.8700    7.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    3.3923    6.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Triacylglycerol	Lipid Annotator, HMDB
TG(12:0/14:0/20:0)	Lipid Annotator
TAG(46:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
1-dodecanoyl-2-myristoyl-3-arachidonyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(46:0)	Lipid Annotator, HMDB
TAG(12:0/14:0/20:0)	Lipid Annotator, HMDB
Tracylglycerol(12:0/14:0/20:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-tetradecanoyl-3-eicosanoyl-glycerol	Lipid Annotator, HMDB
TG(46:0)	Lipid Annotator, HMDB

Molecular Formula

C₄₉H₉₄O₆

Average Mass

779.285

Monoisotopic Mass

778.705040747

IUPAC Name

(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate

Traditional Name

(2S)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1

InChI Key

FNKDFKYDCKFOPA-DXQCBLCSSA-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
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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.54	ALOGPS
logP	18.04	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	232.09 m³·mol⁻¹	ChemAxon
Polarizability	104.94 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-0000490300-69d1359ca305f9334406	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0333150900-e07500c806a023bb1bf7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-0292010000-978012f9c9a6919b16fc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvj-2694000000-6ffc88f32fde78806228	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bb0-0004090400-5d73185ebc828925f551	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1230120900-34861dd6d67e5e8fcefc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mi-8370223900-43e62a5c60944cc4ff91	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03du-3491001000-92ec65736eeada3bcab4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-0010490300-5ab083eaf88034d5aa74	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	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
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191978	Carnitine O-palmitoyltransferase 1, muscle isoform	Enzyme	Q92523	Homo sapiens
MMDBp0191979	Carnitine O-palmitoyltransferase 1, liver isoform	Enzyme	P50416	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0191981	Carnitine O-palmitoyltransferase 2, mitochondrial	Enzyme	P23786	Homo sapiens
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0193163	Microsomal triglyceride transfer protein large subunit	Transporter	P55157	Homo sapiens
MMDBp0193164	Apolipoprotein A-I	Enzyme	P02647	Homo sapiens
MMDBp0193165	Cholesteryl ester transfer protein	Transporter	P11597	Homo sapiens
MMDBp0193364	Apolipoprotein E	Enzyme	P02649	Homo sapiens
MMDBp0193365	Apolipoprotein C-III precursor	Transporter	P02656	Homo sapiens
MMDBp0193412	Apolipoprotein B-100	Enzyme	P04114	Homo sapiens
MMDBp0193416	Apolipoprotein A-IV precursor	Transporter	P06727	Homo sapiens
MMDBp0193430	Platelet glycoprotein 4	Transporter	P16671	Homo sapiens
MMDBp0193680	Protein disulfide-isomerase	Enzyme	P07237	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196500	Perilipin-4	Unknown	Q96Q06	Homo sapiens
MMDBp0196501	Apolipoprotein C-II	Unknown	P02655	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	11556330

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0095312

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB067098

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

131803487

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. doi: 10.1042/bj0900140. [PubMed:5832283 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. doi: 10.1038/sj.ejcn.1601470. [PubMed:12494309 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for TG(12:0/14:0/20:0) (MMDBc0047432)

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