MiMeDB: Showing metabocard for TG(10:0/10:0/14:0) (MMDBc0047311)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:19:11 UTC

Update Date

2022-09-01 01:43:54 UTC

MiMeDB ID

MMDBc0047311

Metabolite Identification

Common Name

TG(10:0/10:0/14:0)

Description

TG(10:0/10:0/14:0) 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(10:0/10:0/14:0) is made up of one decanoyl(R1), one decanoyl(R2), and one tetradecanoyl(R3).

Structure

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

1,2-didecanoyl-3-tetradecanoyl-sn-glycerol TG(10:0/10:0/14:0)
  Mrv1652303052007142D          

 44 43  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
   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
   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
  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
 19  6  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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 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
M  END

HMDB0071579
     RDKit          3D
TG(10:0/10:0/14:0)
113112  0  0  0  0  0  0  0  0999 V2000
   -1.7728   -2.6704    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -4.1576    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -4.7377    3.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -4.0699    4.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -4.6491    6.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -4.0749    7.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.7267    7.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.4843    7.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.2005    6.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.2066    6.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.4803    5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.9016    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.3498    3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.6505    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.0215    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.6412    2.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.1028    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.5971   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1491   -0.5167   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.2342   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.7323   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    0.4943   -2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.4920   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -2.9277   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -3.9571   -3.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.0394   -3.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -3.0977   -4.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -3.2266   -5.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -4.4793   -6.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -4.9445   -6.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -5.2075   -5.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.3183    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.6618   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.1735   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    3.4346    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    4.8208   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    5.7266    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    7.1316   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    7.9855   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    8.2094    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    8.8205    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    8.2955    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    8.2226    2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -2.2439    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.2543    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.4001    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -4.6062    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -4.4495    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -4.5445    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -5.8216    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -4.2510    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.9947    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -5.7560    6.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.6479    5.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -4.7666    8.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -4.3315    7.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -2.6755    7.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -2.6210    8.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.6347    7.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.3699    6.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.8658    5.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4303    7.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.3632    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.8977    6.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.4591    5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.2662    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    2.0798    4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.5940    5.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    2.3593    4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    3.4372    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.6638    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -0.9087    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.2499   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.0256   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.2195   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.2132   -3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.9982   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -3.2436   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -3.0836   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.2049   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -4.9531   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -3.9599   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -5.0972   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.0512   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -3.2594   -4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -2.3888   -6.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.9927   -5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -4.3641   -7.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -5.3166   -5.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -4.2509   -7.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -5.9184   -7.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -5.5273   -4.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -4.3500   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.0559   -6.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.8801   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    3.4135    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    5.2581    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.8379   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    5.7400    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    5.3766   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    7.4994   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    6.9425   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    7.5362   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    8.9980   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    7.2370    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    8.8554    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    9.9197    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    9.0271    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    8.9028    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    7.2722    3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9194    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    7.1970    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    8.5105    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  6
 19 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 31 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

1,2-didecanoyl-3-tetradecanoyl-sn-glycerol TG(10:0/10:0/14:0)
  Mrv1652303052007142D          

 44 43  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
   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
   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
  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
 19  6  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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 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
M  END
> <DATABASE_ID>
MMDBc0047311

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O6/c1-4-7-10-13-16-17-18-19-22-24-27-30-36(39)42-33-34(43-37(40)31-28-25-21-15-12-9-6-3)32-41-35(38)29-26-23-20-14-11-8-5-2/h34H,4-33H2,1-3H3/t34-/m0/s1

> <INCHI_KEY>
ANPBNWKAHAXTFP-UMSFTDKQSA-N

> <FORMULA>
C37H70O6

> <MOLECULAR_WEIGHT>
610.961

> <EXACT_MASS>
610.517239974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.39274544397233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis(decanoyloxy)propyl tetradecanoate

> <ALOGPS_LOGP>
9.50

> <JCHEM_LOGP>
12.700186374333335

> <ALOGPS_LOGS>
-7.66

> <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>
176.8763

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(decanoyloxy)propyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0071579
     RDKit          3D
TG(10:0/10:0/14:0)
113112  0  0  0  0  0  0  0  0999 V2000
   -1.7728   -2.6704    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -4.1576    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -4.7377    3.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -4.0699    4.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -4.6491    6.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -4.0749    7.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.7267    7.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.4843    7.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.2005    6.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.2066    6.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.4803    5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.9016    4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.3498    3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.6505    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.0215    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.6412    2.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.1028    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.5971   -0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1491   -0.5167   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.2342   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.7323   -2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    0.4943   -2.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.4920   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -2.9277   -2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -3.9571   -3.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.0394   -3.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -3.0977   -4.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -3.2266   -5.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -4.4793   -6.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -4.9445   -6.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -5.2075   -5.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.3183    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.6618   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.1735   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    3.4346    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    4.8208   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    5.7266    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    7.1316   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    7.9855   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    8.2094    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    8.8205    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    8.2955    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    8.2226    2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -2.2439    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.2543    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.4001    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -4.6062    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -4.4495    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -4.5445    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -5.8216    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -4.2510    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.9947    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -5.7560    6.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.6479    5.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -4.7666    8.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -4.3315    7.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -2.6755    7.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -2.6210    8.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.6347    7.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.3699    6.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.8658    5.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4303    7.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.3632    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.8977    6.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.4591    5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.2662    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    2.0798    4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.5940    5.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    2.3593    4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    3.4372    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.6638    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -0.9087    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.2499   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.0256   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.2195   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.2132   -3.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.9982   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -3.2436   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -3.0836   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -4.2049   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -4.9531   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -3.9599   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -5.0972   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.0512   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -3.2594   -4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -2.3888   -6.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.9927   -5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -4.3641   -7.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -5.3166   -5.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -4.2509   -7.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -5.9184   -7.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -5.5273   -4.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -4.3500   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -6.0559   -6.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.8801   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    3.4135    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    5.2581    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.8379   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    5.7400    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    5.3766   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    7.4994   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    6.9425   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    7.5362   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    8.9980   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    7.2370    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    8.8554    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    9.9197    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    9.0271    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    8.9028    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    7.2722    3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9194    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    7.1970    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    8.5105    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  6
 19 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
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 25 80  1  0
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 29 88  1  0
 29 89  1  0
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 30 91  1  0
 31 92  1  0
 31 93  1  0
 31 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
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 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1,2-didecanoyl-3-tetradecanoyl-sn-glycerol TG(10:0
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAR-20         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      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.023 -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   30                                                       
CONECT    6    2   19                                                       
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                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0071579
HETATM    1  C1  UNL     1      -1.773  -2.670   2.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.861  -4.158   2.398  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.063  -4.738   3.549  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.578  -4.070   4.831  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.929  -4.649   6.055  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.384  -4.075   7.331  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.116  -2.727   7.765  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.428  -1.484   7.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.819  -1.201   6.639  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.966   0.207   6.131  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.969   0.480   5.035  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.141   1.902   4.520  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.160   2.350   3.537  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.987   1.650   2.272  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.711   2.021   1.283  1.00  0.00           O  
HETATM   16  O2  UNL     1      -0.126   0.641   2.025  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.196  -0.103   0.933  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.798   0.597  -0.247  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.149  -0.517  -1.233  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.005  -1.234  -1.556  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.105  -0.732  -2.221  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.013   0.494  -2.568  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.314  -1.492  -2.531  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.346  -2.928  -2.334  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.663  -3.957  -3.090  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.226  -4.039  -3.366  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.399  -3.098  -4.333  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.163  -3.227  -5.718  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.011  -4.479  -6.450  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.339  -4.945  -6.872  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.328  -5.208  -5.813  1.00  0.00           C  
HETATM   32  O5  UNL     1       1.961   1.318   0.114  1.00  0.00           O  
HETATM   33  C28 UNL     1       2.129   2.662  -0.222  1.00  0.00           C  
HETATM   34  O6  UNL     1       1.208   3.173  -0.869  1.00  0.00           O  
HETATM   35  C29 UNL     1       3.306   3.435   0.156  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.411   4.821  -0.386  1.00  0.00           C  
HETATM   37  C31 UNL     1       2.296   5.727   0.002  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.495   7.132  -0.556  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.370   7.986  -0.178  1.00  0.00           C  
HETATM   40  C34 UNL     1       0.938   8.209   1.190  1.00  0.00           C  
HETATM   41  C35 UNL     1       1.665   8.821   2.277  1.00  0.00           C  
HETATM   42  C36 UNL     1       2.893   8.296   2.883  1.00  0.00           C  
HETATM   43  C37 UNL     1       4.130   8.223   2.055  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.812  -2.244   2.569  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.540  -2.254   2.985  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.144  -2.400   1.278  1.00  0.00           H  
HETATM   47  H4  UNL     1      -1.474  -4.606   1.434  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.929  -4.450   2.454  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.013  -4.545   3.398  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.221  -5.822   3.561  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.670  -4.251   4.875  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.311  -2.995   4.713  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.172  -5.756   6.014  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.191  -4.648   5.948  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.913  -4.767   8.141  1.00  0.00           H  
HETATM   56  H13 UNL     1      -2.496  -4.332   7.495  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.019  -2.675   7.994  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.601  -2.621   8.816  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.075  -0.635   7.759  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.692  -1.370   6.214  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.078  -1.866   5.782  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.572  -1.430   7.435  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.019   0.363   5.794  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.720   0.898   6.976  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.957   0.459   5.490  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.131  -0.266   4.236  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.192   2.080   4.143  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.066   2.594   5.417  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.124   2.359   4.018  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.322   3.437   3.281  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.699  -0.664   0.545  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.912  -0.909   1.236  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.085   1.250  -0.730  1.00  0.00           H  
HETATM   74  H31 UNL     1       1.512  -0.026  -2.158  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.885  -1.219  -0.803  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.561  -1.213  -3.616  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.147  -0.998  -1.932  1.00  0.00           H  
HETATM   78  H35 UNL     1      -3.463  -3.244  -2.169  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.001  -3.084  -1.218  1.00  0.00           H  
HETATM   80  H37 UNL     1      -2.253  -4.205  -4.067  1.00  0.00           H  
HETATM   81  H38 UNL     1      -1.895  -4.953  -2.517  1.00  0.00           H  
HETATM   82  H39 UNL     1       0.370  -3.960  -2.394  1.00  0.00           H  
HETATM   83  H40 UNL     1       0.064  -5.097  -3.694  1.00  0.00           H  
HETATM   84  H41 UNL     1       0.247  -2.051  -4.038  1.00  0.00           H  
HETATM   85  H42 UNL     1       1.510  -3.259  -4.365  1.00  0.00           H  
HETATM   86  H43 UNL     1       0.220  -2.389  -6.362  1.00  0.00           H  
HETATM   87  H44 UNL     1      -1.262  -2.993  -5.615  1.00  0.00           H  
HETATM   88  H45 UNL     1      -0.601  -4.364  -7.423  1.00  0.00           H  
HETATM   89  H46 UNL     1      -0.589  -5.317  -5.944  1.00  0.00           H  
HETATM   90  H47 UNL     1       1.771  -4.251  -7.673  1.00  0.00           H  
HETATM   91  H48 UNL     1       1.239  -5.918  -7.472  1.00  0.00           H  
HETATM   92  H49 UNL     1       1.955  -5.527  -4.846  1.00  0.00           H  
HETATM   93  H50 UNL     1       3.059  -4.350  -5.691  1.00  0.00           H  
HETATM   94  H51 UNL     1       3.044  -6.056  -6.127  1.00  0.00           H  
HETATM   95  H52 UNL     1       4.214   2.880  -0.237  1.00  0.00           H  
HETATM   96  H53 UNL     1       3.428   3.414   1.271  1.00  0.00           H  
HETATM   97  H54 UNL     1       4.355   5.258   0.072  1.00  0.00           H  
HETATM   98  H55 UNL     1       3.635   4.838  -1.478  1.00  0.00           H  
HETATM   99  H56 UNL     1       2.188   5.740   1.089  1.00  0.00           H  
HETATM  100  H57 UNL     1       1.347   5.377  -0.437  1.00  0.00           H  
HETATM  101  H58 UNL     1       3.507   7.499  -0.540  1.00  0.00           H  
HETATM  102  H59 UNL     1       2.339   6.943  -1.704  1.00  0.00           H  
HETATM  103  H60 UNL     1       0.447   7.536  -0.723  1.00  0.00           H  
HETATM  104  H61 UNL     1       1.420   8.998  -0.730  1.00  0.00           H  
HETATM  105  H62 UNL     1       0.399   7.237   1.557  1.00  0.00           H  
HETATM  106  H63 UNL     1      -0.042   8.855   1.074  1.00  0.00           H  
HETATM  107  H64 UNL     1       1.863   9.920   1.973  1.00  0.00           H  
HETATM  108  H65 UNL     1       0.953   9.027   3.176  1.00  0.00           H  
HETATM  109  H66 UNL     1       3.191   8.903   3.812  1.00  0.00           H  
HETATM  110  H67 UNL     1       2.728   7.272   3.366  1.00  0.00           H  
HETATM  111  H68 UNL     1       4.009   8.919   1.204  1.00  0.00           H  
HETATM  112  H69 UNL     1       4.256   7.197   1.667  1.00  0.00           H  
HETATM  113  H70 UNL     1       5.052   8.510   2.654  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   71   72
CONECT   18   19   32   73
CONECT   19   20   74   75
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   92   93   94
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43  111  112  113
END

HMDB0071579
     RDKit          3D
TG(10:0/10:0/14:0)
113112  0  0  0  0  0  0  0  0999 V2000
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M  END

Synonyms

Not Available

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Weight

610.961

Monoisotopic Molecular Weight

610.517239974

IUPAC Name

(2S)-2,3-bis(decanoyloxy)propyl tetradecanoate

Traditional Name

(2S)-2,3-bis(decanoyloxy)propyl tetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H70O6/c1-4-7-10-13-16-17-18-19-22-24-27-30-36(39)42-33-34(43-37(40)31-28-25-21-15-12-9-6-3)32-41-35(38)29-26-23-20-14-11-8-5-2/h34H,4-33H2,1-3H3/t34-/m0/s1

InChI Key

ANPBNWKAHAXTFP-UMSFTDKQSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	9.5	ALOGPS
logP	12.7	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	79.39 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 (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-a13b642699561914f239	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-a13b642699561914f239	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qr-0009907000-d1b5cbfdcc43f82d17ff	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0156-0090909000-8b570665e20da79de5f6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0451509000-97d58e0bfe461ad2fc86	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0971200000-e56969933c66a2865a2f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fs-0940100000-af08cb165e541f3be9ef	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2201239000-dedc71c77b221ec9da40	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07br-6512492000-7b15741618059720596b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6590100000-8df0b9bbca720aaf8247	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qr-0119907000-e9257fb2d56a420d08b8	2021-09-25	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

Proteins

#<MetaboliteProteinLink:0x000055b76a5250b8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

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(10:0/10:0/14:0) (MMDBc0047311)

MOL for #<Metabolite:0x000055b76dedd738>

3D MOL for #<Metabolite:0x000055b76dedd738>

3D SDF for #<Metabolite:0x000055b76dedd738>

3D-SDF for #<Metabolite:0x000055b76dedd738>

PDB for #<Metabolite:0x000055b76dedd738>

3D PDB for #<Metabolite:0x000055b76dedd738>

SMILES for #<Metabolite:0x000055b76dedd738>

INCHI for #<Metabolite:0x000055b76dedd738>

Structure for #<Metabolite:0x000055b76dedd738>

3D Structure for #<Metabolite:0x000055b76dedd738>