MiMeDB: Showing metabocard for TG(10:0/14:0/22:0) (MMDBc0047428)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:25:03 UTC

Update Date

2022-09-01 01:45:13 UTC

MiMeDB ID

MMDBc0047428

Metabolite Identification

Common Name

TG(10:0/14:0/22:0)

Description

TG(10:0/14:0/22:0) 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(10:0/14:0/22:0) is made up of one decanoyl(R1), one tetradecanoyl(R2), and one docosanoyl(R3).

Structure

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

1-decanoyl-2-tetradecanoyl-3-docosanoyl-sn-glycerol TG(10:0/14:0/22:0)
  Mrv1652303052007592D          

 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
   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
    6.2635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -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
 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 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

HMDB0072284
     RDKit          3D
TG(10:0/14:0/22:0)
149148  0  0  0  0  0  0  0  0999 V2000
   -0.4954   -0.7853   -4.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.3974   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.3057   -4.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -3.0281   -4.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -2.0700   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -2.9070   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -3.7815   -3.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.1441   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -2.4849   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1175   -1.9068   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -0.7678   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472    0.5574   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    1.5898    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    2.9821   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    3.6908   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    3.8951   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    2.7555   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    3.1684   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    4.0936   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    3.7114   -3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.4708   -3.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    2.4568   -3.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.6027   -3.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.2756   -1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    2.2264   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.1052    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1818    1.9969    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    3.0526    0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    3.0132    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.0771    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    4.0247    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    4.3363    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    4.9383    2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    4.2092    3.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    2.9928    4.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    2.3688    5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    1.9314    4.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.2896    5.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.0748    6.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    0.9757    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.0545    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    2.2353    2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.0269    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.1883    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.9250    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -3.0536    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -3.8951   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -3.1974   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -4.2071   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -4.9688   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -4.0906   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -4.6647    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -5.6653    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -6.9765    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268   -7.7729    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -0.4018   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    0.0049   -4.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.6017   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -1.9431   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.5393   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.6903   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -3.0682   -5.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -3.7880   -5.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -3.5532   -3.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -1.4616   -3.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.4696   -5.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837   -2.2176   -4.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -3.5732   -5.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -4.5114   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -4.4732   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -3.9458   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -2.3679   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955   -3.3159   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041   -1.7930   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2194   -1.6076   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433   -2.7373   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726   -0.6159    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -0.8689    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6785    0.7669   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    0.4637   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700    1.4293    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717    1.1782    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    3.5780    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    3.2098   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    4.7434   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    3.3204   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    4.6692   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    4.5216   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    2.1039   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    2.0961   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    3.6353    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    2.2002   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    5.0664   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    4.3230   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    3.5847   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    4.5493   -3.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2852   -4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.6065   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    3.0685   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    1.2612   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    3.0038    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    2.0335    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.0569    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    4.9878    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    3.6685   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.0252    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 55149  1  0
M  END

1-decanoyl-2-tetradecanoyl-3-docosanoyl-sn-glycerol TG(10:0/14:0/22:0)
  Mrv1652303052007592D          

 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
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   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
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   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
   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
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   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5493   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  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
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 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
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 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
> <DATABASE_ID>
MMDBc0047428

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
LKTAETVIBQLBAG-DXQCBLCSSA-N

> <FORMULA>
C49H94O6

> <MOLECULAR_WEIGHT>
779.285

> <EXACT_MASS>
778.705040747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
105.04057500520129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl docosanoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
18.035010354333338

> <ALOGPS_LOGS>
-7.81

> <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>
232.0883

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072284
     RDKit          3D
TG(10:0/14:0/22:0)
149148  0  0  0  0  0  0  0  0999 V2000
   -0.4954   -0.7853   -4.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.3974   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.3057   -4.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -3.0281   -4.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -2.0700   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -2.9070   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -3.7815   -3.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.1441   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -2.4849   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1175   -1.9068   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -0.7678   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472    0.5574   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    1.5898    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    2.9821   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    3.6908   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    3.8951   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1167    4.0936   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-decanoyl-2-tetradecanoyl-3-docosanoyl-sn-glycero
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      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.692 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.359 -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   34                                                       
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   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   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    HMDB0072284
HETATM    1  C1  UNL     1      -0.495  -0.785  -4.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.873  -1.397  -3.755  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.190  -2.306  -4.905  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.490  -3.028  -4.806  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.672  -2.070  -4.732  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.955  -2.907  -4.679  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.057  -3.781  -3.501  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.230  -3.144  -2.150  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.595  -2.485  -2.184  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.118  -1.907  -0.965  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.583  -0.768  -0.238  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.647   0.557  -1.017  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.252   1.590   0.036  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.319   2.982  -0.334  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.540   3.691  -1.327  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.083   3.895  -1.142  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.163   2.755  -1.080  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.726   3.168  -0.837  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.117   4.094  -1.789  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.015   3.711  -3.210  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.241   2.471  -3.497  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.158   2.457  -3.093  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.087   2.603  -3.916  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.454   2.276  -1.754  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.772   2.226  -1.240  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.765   2.105   0.254  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.182   1.997   0.784  1.00  0.00           C  
HETATM   28  O3  UNL     1       4.014   3.053   0.344  1.00  0.00           O  
HETATM   29  C26 UNL     1       5.346   3.013   0.852  1.00  0.00           C  
HETATM   30  O4  UNL     1       5.647   2.077   1.626  1.00  0.00           O  
HETATM   31  C27 UNL     1       6.315   4.025   0.484  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.454   4.336   1.368  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.181   4.938   2.680  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.445   4.209   3.738  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.114   2.993   4.290  1.00  0.00           C  
HETATM   36  C32 UNL     1       6.280   2.369   5.370  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.955   1.931   4.873  1.00  0.00           C  
HETATM   38  C34 UNL     1       4.122   1.290   5.988  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.801   0.075   6.562  1.00  0.00           C  
HETATM   40  O5  UNL     1       1.077   0.976   0.748  1.00  0.00           O  
HETATM   41  C36 UNL     1       0.093   1.055   1.702  1.00  0.00           C  
HETATM   42  O6  UNL     1      -0.165   2.235   2.124  1.00  0.00           O  
HETATM   43  C37 UNL     1      -0.694  -0.027   2.296  1.00  0.00           C  
HETATM   44  C38 UNL     1      -1.005  -1.188   1.399  1.00  0.00           C  
HETATM   45  C39 UNL     1       0.207  -1.925   0.884  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.255  -3.054   0.004  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.793  -3.895  -0.602  1.00  0.00           C  
HETATM   48  C42 UNL     1       1.776  -3.197  -1.472  1.00  0.00           C  
HETATM   49  C43 UNL     1       2.742  -4.207  -2.019  1.00  0.00           C  
HETATM   50  C44 UNL     1       3.497  -4.969  -0.939  1.00  0.00           C  
HETATM   51  C45 UNL     1       4.297  -4.091  -0.061  1.00  0.00           C  
HETATM   52  C46 UNL     1       5.032  -4.665   1.067  1.00  0.00           C  
HETATM   53  C47 UNL     1       6.085  -5.665   0.894  1.00  0.00           C  
HETATM   54  C48 UNL     1       5.789  -6.977   0.291  1.00  0.00           C  
HETATM   55  C49 UNL     1       4.727  -7.773   1.016  1.00  0.00           C  
HETATM   56  H1  UNL     1      -0.029  -0.402  -3.105  1.00  0.00           H  
HETATM   57  H2  UNL     1      -0.558   0.005  -4.792  1.00  0.00           H  
HETATM   58  H3  UNL     1       0.170  -1.602  -4.401  1.00  0.00           H  
HETATM   59  H4  UNL     1      -1.813  -1.943  -2.800  1.00  0.00           H  
HETATM   60  H5  UNL     1      -2.580  -0.539  -3.701  1.00  0.00           H  
HETATM   61  H6  UNL     1      -2.131  -1.690  -5.838  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.372  -3.068  -5.017  1.00  0.00           H  
HETATM   63  H8  UNL     1      -3.627  -3.788  -5.579  1.00  0.00           H  
HETATM   64  H9  UNL     1      -3.491  -3.553  -3.801  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.619  -1.462  -3.837  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.707  -1.470  -5.636  1.00  0.00           H  
HETATM   67  H12 UNL     1      -6.784  -2.218  -4.865  1.00  0.00           H  
HETATM   68  H13 UNL     1      -5.871  -3.573  -5.581  1.00  0.00           H  
HETATM   69  H14 UNL     1      -5.199  -4.511  -3.502  1.00  0.00           H  
HETATM   70  H15 UNL     1      -6.945  -4.473  -3.697  1.00  0.00           H  
HETATM   71  H16 UNL     1      -6.209  -3.946  -1.403  1.00  0.00           H  
HETATM   72  H17 UNL     1      -5.463  -2.368  -2.017  1.00  0.00           H  
HETATM   73  H18 UNL     1      -8.296  -3.316  -2.510  1.00  0.00           H  
HETATM   74  H19 UNL     1      -7.604  -1.793  -3.072  1.00  0.00           H  
HETATM   75  H20 UNL     1      -9.219  -1.608  -1.219  1.00  0.00           H  
HETATM   76  H21 UNL     1      -8.343  -2.737  -0.186  1.00  0.00           H  
HETATM   77  H22 UNL     1      -8.073  -0.616   0.771  1.00  0.00           H  
HETATM   78  H23 UNL     1      -6.489  -0.869   0.042  1.00  0.00           H  
HETATM   79  H24 UNL     1      -8.679   0.767  -1.300  1.00  0.00           H  
HETATM   80  H25 UNL     1      -6.925   0.464  -1.829  1.00  0.00           H  
HETATM   81  H26 UNL     1      -8.070   1.429   0.836  1.00  0.00           H  
HETATM   82  H27 UNL     1      -6.372   1.178   0.536  1.00  0.00           H  
HETATM   83  H28 UNL     1      -7.193   3.578   0.656  1.00  0.00           H  
HETATM   84  H29 UNL     1      -8.452   3.210  -0.499  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.992   4.743  -1.420  1.00  0.00           H  
HETATM   86  H31 UNL     1      -6.682   3.320  -2.386  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.782   4.669  -1.912  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.992   4.522  -0.185  1.00  0.00           H  
HETATM   89  H34 UNL     1      -4.415   2.104  -0.220  1.00  0.00           H  
HETATM   90  H35 UNL     1      -4.159   2.096  -1.966  1.00  0.00           H  
HETATM   91  H36 UNL     1      -2.707   3.635   0.171  1.00  0.00           H  
HETATM   92  H37 UNL     1      -2.163   2.200  -0.701  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.660   5.066  -1.731  1.00  0.00           H  
HETATM   94  H39 UNL     1      -1.083   4.323  -1.423  1.00  0.00           H  
HETATM   95  H40 UNL     1      -3.029   3.585  -3.643  1.00  0.00           H  
HETATM   96  H41 UNL     1      -1.551   4.549  -3.771  1.00  0.00           H  
HETATM   97  H42 UNL     1      -1.285   2.285  -4.592  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.823   1.606  -3.053  1.00  0.00           H  
HETATM   99  H44 UNL     1       2.349   3.069  -1.614  1.00  0.00           H  
HETATM  100  H45 UNL     1       2.198   1.261  -1.650  1.00  0.00           H  
HETATM  101  H46 UNL     1       1.305   3.004   0.765  1.00  0.00           H  
HETATM  102  H47 UNL     1       3.187   2.034   1.892  1.00  0.00           H  
HETATM  103  H48 UNL     1       3.670   1.057   0.449  1.00  0.00           H  
HETATM  104  H49 UNL     1       5.814   4.988   0.158  1.00  0.00           H  
HETATM  105  H50 UNL     1       6.784   3.668  -0.503  1.00  0.00           H  
HETATM  106  H51 UNL     1       8.139   5.025   0.779  1.00  0.00           H  
HETATM  107  H52 UNL     1       8.098   3.416   1.484  1.00  0.00           H  
HETATM  108  H53 UNL     1       8.138   5.343   3.132  1.00  0.00           H  
HETATM  109  H54 UNL     1       6.566   5.895   2.498  1.00  0.00           H  
HETATM  110  H55 UNL     1       6.357   4.929   4.613  1.00  0.00           H  
HETATM  111  H56 UNL     1       5.374   4.030   3.437  1.00  0.00           H  
HETATM  112  H57 UNL     1       8.067   3.376   4.788  1.00  0.00           H  
HETATM  113  H58 UNL     1       7.383   2.217   3.566  1.00  0.00           H  
HETATM  114  H59 UNL     1       6.849   1.495   5.791  1.00  0.00           H  
HETATM  115  H60 UNL     1       6.160   3.151   6.179  1.00  0.00           H  
HETATM  116  H61 UNL     1       4.374   2.774   4.456  1.00  0.00           H  
HETATM  117  H62 UNL     1       5.090   1.149   4.116  1.00  0.00           H  
HETATM  118  H63 UNL     1       3.134   1.001   5.590  1.00  0.00           H  
HETATM  119  H64 UNL     1       3.920   2.051   6.793  1.00  0.00           H  
HETATM  120  H65 UNL     1       5.543  -0.284   5.837  1.00  0.00           H  
HETATM  121  H66 UNL     1       4.008  -0.687   6.783  1.00  0.00           H  
HETATM  122  H67 UNL     1       5.259   0.298   7.551  1.00  0.00           H  
HETATM  123  H68 UNL     1      -1.639   0.343   2.767  1.00  0.00           H  
HETATM  124  H69 UNL     1      -0.088  -0.409   3.181  1.00  0.00           H  
HETATM  125  H70 UNL     1      -1.697  -0.899   0.579  1.00  0.00           H  
HETATM  126  H71 UNL     1      -1.557  -1.931   2.047  1.00  0.00           H  
HETATM  127  H72 UNL     1       0.771  -2.255   1.765  1.00  0.00           H  
HETATM  128  H73 UNL     1       0.785  -1.233   0.242  1.00  0.00           H  
HETATM  129  H74 UNL     1      -0.860  -3.729   0.686  1.00  0.00           H  
HETATM  130  H75 UNL     1      -1.003  -2.676  -0.718  1.00  0.00           H  
HETATM  131  H76 UNL     1       0.267  -4.652  -1.246  1.00  0.00           H  
HETATM  132  H77 UNL     1       1.291  -4.522   0.197  1.00  0.00           H  
HETATM  133  H78 UNL     1       2.360  -2.410  -0.968  1.00  0.00           H  
HETATM  134  H79 UNL     1       1.238  -2.765  -2.331  1.00  0.00           H  
HETATM  135  H80 UNL     1       3.525  -3.716  -2.645  1.00  0.00           H  
HETATM  136  H81 UNL     1       2.244  -4.973  -2.652  1.00  0.00           H  
HETATM  137  H82 UNL     1       4.239  -5.574  -1.548  1.00  0.00           H  
HETATM  138  H83 UNL     1       2.833  -5.669  -0.454  1.00  0.00           H  
HETATM  139  H84 UNL     1       3.633  -3.264   0.355  1.00  0.00           H  
HETATM  140  H85 UNL     1       5.050  -3.487  -0.669  1.00  0.00           H  
HETATM  141  H86 UNL     1       5.527  -3.776   1.604  1.00  0.00           H  
HETATM  142  H87 UNL     1       4.271  -4.977   1.845  1.00  0.00           H  
HETATM  143  H88 UNL     1       6.918  -5.207   0.297  1.00  0.00           H  
HETATM  144  H89 UNL     1       6.596  -5.888   1.894  1.00  0.00           H  
HETATM  145  H90 UNL     1       6.745  -7.606   0.495  1.00  0.00           H  
HETATM  146  H91 UNL     1       5.681  -7.067  -0.778  1.00  0.00           H  
HETATM  147  H92 UNL     1       5.035  -8.033   2.048  1.00  0.00           H  
HETATM  148  H93 UNL     1       4.602  -8.732   0.468  1.00  0.00           H  
HETATM  149  H94 UNL     1       3.750  -7.293   1.055  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   95   96
CONECT   21   22   97   98
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   99  100
CONECT   26   27   40  101
CONECT   27   28  102  103
CONECT   28   29
CONECT   29   30   30   31
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

HMDB0072284
     RDKit          3D
TG(10:0/14:0/22:0)
149148  0  0  0  0  0  0  0  0999 V2000
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M  END

Synonyms

Value	Source
1-animal fats-2-tetradecanoyl-3-docosanoyl-glycerol	Lipid Annotator, HMDB
TAG(10:0/14:0/22:0)	Lipid Annotator, HMDB
TG(46:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(46:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(46:0)	Lipid Annotator, HMDB
TG(10:0/14:0/22:0)	Lipid Annotator
Tracylglycerol(10:0/14:0/22:0)	Lipid Annotator, HMDB
1-decanoic acid-2-myristoyl-3-behenoyl-glycerol	Lipid Annotator, HMDB

Chemical Formula

C₄₉H₉₄O₆

Average Molecular Weight

779.285

Monoisotopic Molecular Weight

778.705040747

IUPAC Name

(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl docosanoate

Traditional Name

(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

LKTAETVIBQLBAG-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	10.56	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	105.04 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	splash10-14kr-0000999700-56bb461949420ada0f75	2017-10-04	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	splash10-0dik-0009099900-9c9bb5a76f721d0f6cb2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1320010900-97ec91d96dddcec5c1cf	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mi-8791216800-910a69b7de5e9e7cd016	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08nl-3494000000-65df7f9f7d3a90bb19dd	2021-09-24	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	splash10-0pdr-0111999700-7fa0814e96bda1ba78f7	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0323131900-bec764c31435a33e50d6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0393000000-a6d3d49c32577f4a6065	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g0-1976010000-56ca0a138a61deb5f1ea	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

Proteins

#<MetaboliteProteinLink:0x000055b76db592b0>

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

HMDB ID

HMDB0072284

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB044285

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

131779081

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(10:0/14:0/22:0) (MMDBc0047428)

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Structure for #<Metabolite:0x000055b76de85f60>

3D Structure for #<Metabolite:0x000055b76de85f60>