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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (33)transporters (6) Show 39 proteins XML

enzymes (33)transporters (6) Show 39 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-04-22 21:04:31 UTC

Update Date

2022-11-30 19:15:14 UTC

HMDB ID

HMDB0070914

Secondary Accession Numbers

HMDB70914

Metabolite Identification

Common Name

TG(a-25:0/20:0/18:0)[rac]

Description

TG(a-25:0/20:0/18:0) 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(a-25:0/20:0/18:0) is made up of one 22-methyltetracosanoyl(R1), one eicosanoyl(R2), and one octadecanoyl(R3).

Structure

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

1-22-methyltetracosanoyl-2-eicosanoyl-3-octadecanoyl-sn-glycerol TG(a-25:0/20:0/18:0)[rac]
  Mrv1652303052006302D          

 73 72  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -5.3698    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
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499   -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
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  6  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
 55  5  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END

HMDB0070914
     RDKit          3D
TG(a-25:0/20:0/18:0)[rac]
200199  0  0  0  0  0  0  0  0999 V2000
    1.8617   -5.6410   -5.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -6.1832   -4.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -5.0853   -3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -5.7815   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -4.9145   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -4.1729   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.3208    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.5443    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.5966    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.7266    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.3530    2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.0731    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.4256    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.1853    4.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.3171    5.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.0314    6.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    2.2908    7.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.8796    8.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    3.4060    7.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    4.6665    6.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    5.3089    6.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    5.1307    5.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    6.2054    5.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2415    5.7371    3.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    5.3874    3.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    4.9099    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    4.7892    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    4.5683    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    3.8596    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    3.5025    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906    2.7052    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    3.3800   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.3871   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    2.9014   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    4.1038   -3.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424    3.9726   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3725    2.8358   -4.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    2.8685   -6.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    1.6397   -6.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    1.6783   -8.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.5264   -9.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981   -0.8161   -8.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -1.2051   -8.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -0.4778   -8.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    6.7814    4.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    5.8577    4.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    4.6230    4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    4.2460    5.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    3.6978    3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.3064    4.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    2.0201    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5177    6.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -0.3420    5.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388   -1.8286    5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -2.6293    4.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -4.1272    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -4.7056    3.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -6.1637    2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -6.5290    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -6.1887    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -6.3891   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -5.4199   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -5.4545   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -4.3726   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -4.2793   -4.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -3.1658   -5.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.8487   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.7076   -5.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.6299   -5.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.7044   -5.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.7232   -5.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.8784   -4.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -5.5635   -4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -4.6571   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -6.3457   -5.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -6.7440   -4.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -6.8734   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -4.3537   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.6365   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -6.5630   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -6.3878   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

1-22-methyltetracosanoyl-2-eicosanoyl-3-octadecanoyl-sn-glycerol TG(a-25:0/20:0/18:0)[rac]
  Mrv1652303052006302D          

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M  END
> <DATABASE_ID>
HMDB0070914

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H128O6/c1-5-8-10-12-14-16-18-20-22-25-31-35-39-43-47-51-55-59-66(69)72-63(60-70-64(67)57-53-49-45-41-37-33-28-21-19-17-15-13-11-9-6-2)61-71-65(68)58-54-50-46-42-38-34-30-27-24-23-26-29-32-36-40-44-48-52-56-62(4)7-3/h62-63H,5-61H2,1-4H3/t62?,63-/m1/s1

> <INCHI_KEY>
HOQOUXUOXHSBPS-SCAWFODCSA-N

> <FORMULA>
C66H128O6

> <MOLECULAR_WEIGHT>
1017.744

> <EXACT_MASS>
1016.971091842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
140.99638965459508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
25.435128090666666

> <ALOGPS_LOGS>
-7.95

> <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>
310.2529

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0070914
     RDKit          3D
TG(a-25:0/20:0/18:0)[rac]
200199  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-22-methyltetracosanoyl-2-eicosanoyl-3-octadecano
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      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.074 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.741  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.407 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.074  -9.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.741 -10.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.408  -9.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.408 -10.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.075 -10.024   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
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HETATM   43  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
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HETATM   48  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
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HETATM   51  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.546 -15.974   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.213 -15.203   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.691 -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   55                                                       
CONECT    6    2   34                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    6   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                                                            
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  144    0
END

COMPND    HMDB0070914
HETATM    1  C1  UNL     1       1.862  -5.641  -5.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.770  -6.183  -4.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.041  -5.085  -3.355  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.019  -5.781  -2.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.888  -4.914  -1.722  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.062  -4.173  -0.680  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.962  -3.321   0.179  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.242  -2.544   1.260  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.231  -1.597   0.718  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.501  -0.727   1.659  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.189   0.353   2.360  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.328   0.073   3.249  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.783   1.426   3.864  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.962   1.185   4.770  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.599   0.317   5.944  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.578   1.031   6.834  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.173   2.291   7.470  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.062   2.880   8.306  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.092   3.406   7.524  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.251   4.666   6.759  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.304   5.309   6.989  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.582   5.131   5.821  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.665   6.205   5.001  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.242   5.737   3.586  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.125   5.387   3.635  1.00  0.00           O  
HETATM   26  C23 UNL     1      -1.817   4.910   2.514  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.154   4.789   1.453  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.259   4.568   2.593  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.741   3.860   1.361  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.210   3.503   1.443  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.591   2.705   0.239  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.374   3.380  -1.085  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.778   2.387  -2.187  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.597   2.901  -3.547  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.347   4.104  -3.971  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.842   3.973  -3.901  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.372   2.836  -4.711  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.061   2.869  -6.153  1.00  0.00           C  
HETATM   39  C35 UNL     1      -8.668   1.640  -6.840  1.00  0.00           C  
HETATM   40  C36 UNL     1      -8.289   1.678  -8.307  1.00  0.00           C  
HETATM   41  C37 UNL     1      -8.831   0.526  -9.071  1.00  0.00           C  
HETATM   42  C38 UNL     1      -8.398  -0.816  -8.667  1.00  0.00           C  
HETATM   43  C39 UNL     1      -6.981  -1.205  -8.775  1.00  0.00           C  
HETATM   44  C40 UNL     1      -5.943  -0.478  -8.027  1.00  0.00           C  
HETATM   45  C41 UNL     1       2.072   6.781   4.853  1.00  0.00           C  
HETATM   46  O5  UNL     1       2.931   5.858   4.264  1.00  0.00           O  
HETATM   47  C42 UNL     1       3.298   4.623   4.742  1.00  0.00           C  
HETATM   48  O6  UNL     1       2.867   4.246   5.856  1.00  0.00           O  
HETATM   49  C43 UNL     1       4.178   3.698   3.993  1.00  0.00           C  
HETATM   50  C44 UNL     1       4.180   2.306   4.498  1.00  0.00           C  
HETATM   51  C45 UNL     1       4.708   2.020   5.848  1.00  0.00           C  
HETATM   52  C46 UNL     1       4.490   0.518   6.183  1.00  0.00           C  
HETATM   53  C47 UNL     1       5.062  -0.342   5.129  1.00  0.00           C  
HETATM   54  C48 UNL     1       4.839  -1.829   5.452  1.00  0.00           C  
HETATM   55  C49 UNL     1       5.316  -2.629   4.291  1.00  0.00           C  
HETATM   56  C50 UNL     1       5.135  -4.127   4.383  1.00  0.00           C  
HETATM   57  C51 UNL     1       5.566  -4.706   3.052  1.00  0.00           C  
HETATM   58  C52 UNL     1       5.432  -6.164   2.882  1.00  0.00           C  
HETATM   59  C53 UNL     1       5.810  -6.529   1.425  1.00  0.00           C  
HETATM   60  C54 UNL     1       7.202  -6.189   1.111  1.00  0.00           C  
HETATM   61  C55 UNL     1       7.449  -6.389  -0.398  1.00  0.00           C  
HETATM   62  C56 UNL     1       6.589  -5.420  -1.166  1.00  0.00           C  
HETATM   63  C57 UNL     1       6.769  -5.454  -2.665  1.00  0.00           C  
HETATM   64  C58 UNL     1       5.846  -4.373  -3.256  1.00  0.00           C  
HETATM   65  C59 UNL     1       5.929  -4.279  -4.733  1.00  0.00           C  
HETATM   66  C60 UNL     1       5.013  -3.166  -5.282  1.00  0.00           C  
HETATM   67  C61 UNL     1       5.385  -1.849  -4.744  1.00  0.00           C  
HETATM   68  C62 UNL     1       4.614  -0.708  -5.277  1.00  0.00           C  
HETATM   69  C63 UNL     1       3.151  -0.630  -5.080  1.00  0.00           C  
HETATM   70  C64 UNL     1       2.326  -1.704  -5.688  1.00  0.00           C  
HETATM   71  C65 UNL     1       2.602   0.723  -5.597  1.00  0.00           C  
HETATM   72  C66 UNL     1       3.240   1.878  -4.863  1.00  0.00           C  
HETATM   73  H1  UNL     1       2.835  -5.563  -4.505  1.00  0.00           H  
HETATM   74  H2  UNL     1       1.570  -4.657  -5.472  1.00  0.00           H  
HETATM   75  H3  UNL     1       2.018  -6.346  -5.881  1.00  0.00           H  
HETATM   76  H4  UNL     1       0.049  -6.744  -4.758  1.00  0.00           H  
HETATM   77  H5  UNL     1       1.248  -6.873  -3.418  1.00  0.00           H  
HETATM   78  H6  UNL     1      -0.362  -4.354  -4.050  1.00  0.00           H  
HETATM   79  H7  UNL     1       0.793  -4.636  -2.657  1.00  0.00           H  
HETATM   80  H8  UNL     1      -0.501  -6.563  -1.928  1.00  0.00           H  
HETATM   81  H9  UNL     1      -1.623  -6.388  -3.298  1.00  0.00           H  
HETATM   82  H10 UNL     1      -2.321  -4.131  -2.374  1.00  0.00           H  
HETATM   83  H11 UNL     1      -2.686  -5.503  -1.200  1.00  0.00           H  
HETATM   84  H12 UNL     1      -0.548  -4.909  -0.046  1.00  0.00           H  
HETATM   85  H13 UNL     1      -0.322  -3.579  -1.250  1.00  0.00           H  
HETATM   86  H14 UNL     1      -2.499  -2.551  -0.433  1.00  0.00           H  
HETATM   87  H15 UNL     1      -2.668  -4.001   0.704  1.00  0.00           H  
HETATM   88  H16 UNL     1      -1.912  -2.147   1.988  1.00  0.00           H  
HETATM   89  H17 UNL     1      -0.627  -3.345   1.795  1.00  0.00           H  
HETATM   90  H18 UNL     1      -0.702  -1.006  -0.124  1.00  0.00           H  
HETATM   91  H19 UNL     1       0.582  -2.170   0.146  1.00  0.00           H  
HETATM   92  H20 UNL     1       1.385  -0.226   1.108  1.00  0.00           H  
HETATM   93  H21 UNL     1       1.043  -1.400   2.430  1.00  0.00           H  
HETATM   94  H22 UNL     1      -0.502   1.133   1.590  1.00  0.00           H  
HETATM   95  H23 UNL     1       0.631   0.928   2.942  1.00  0.00           H  
HETATM   96  H24 UNL     1      -2.220  -0.168   2.607  1.00  0.00           H  
HETATM   97  H25 UNL     1      -1.167  -0.682   3.996  1.00  0.00           H  
HETATM   98  H26 UNL     1      -0.930   1.921   4.332  1.00  0.00           H  
HETATM   99  H27 UNL     1      -2.100   2.015   3.006  1.00  0.00           H  
HETATM  100  H28 UNL     1      -3.704   0.599   4.169  1.00  0.00           H  
HETATM  101  H29 UNL     1      -3.418   2.115   5.107  1.00  0.00           H  
HETATM  102  H30 UNL     1      -3.535   0.237   6.569  1.00  0.00           H  
HETATM  103  H31 UNL     1      -2.280  -0.693   5.701  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.697   1.232   6.226  1.00  0.00           H  
HETATM  105  H33 UNL     1      -1.316   0.331   7.636  1.00  0.00           H  
HETATM  106  H34 UNL     1      -2.975   1.955   8.162  1.00  0.00           H  
HETATM  107  H35 UNL     1      -2.579   2.993   6.741  1.00  0.00           H  
HETATM  108  H36 UNL     1      -1.430   3.667   9.001  1.00  0.00           H  
HETATM  109  H37 UNL     1      -0.681   2.068   8.956  1.00  0.00           H  
HETATM  110  H38 UNL     1       0.873   3.719   8.258  1.00  0.00           H  
HETATM  111  H39 UNL     1       0.544   2.642   6.907  1.00  0.00           H  
HETATM  112  H40 UNL     1      -0.045   7.033   5.181  1.00  0.00           H  
HETATM  113  H41 UNL     1       0.894   4.887   3.308  1.00  0.00           H  
HETATM  114  H42 UNL     1       0.442   6.566   2.868  1.00  0.00           H  
HETATM  115  H43 UNL     1      -3.878   5.491   2.799  1.00  0.00           H  
HETATM  116  H44 UNL     1      -3.412   3.938   3.494  1.00  0.00           H  
HETATM  117  H45 UNL     1      -3.560   4.489   0.440  1.00  0.00           H  
HETATM  118  H46 UNL     1      -3.172   2.938   1.198  1.00  0.00           H  
HETATM  119  H47 UNL     1      -5.875   4.373   1.524  1.00  0.00           H  
HETATM  120  H48 UNL     1      -5.413   2.866   2.337  1.00  0.00           H  
HETATM  121  H49 UNL     1      -4.994   1.743   0.273  1.00  0.00           H  
HETATM  122  H50 UNL     1      -6.652   2.336   0.326  1.00  0.00           H  
HETATM  123  H51 UNL     1      -4.324   3.634  -1.226  1.00  0.00           H  
HETATM  124  H52 UNL     1      -5.984   4.277  -1.131  1.00  0.00           H  
HETATM  125  H53 UNL     1      -6.763   1.949  -1.946  1.00  0.00           H  
HETATM  126  H54 UNL     1      -5.042   1.538  -2.050  1.00  0.00           H  
HETATM  127  H55 UNL     1      -4.479   3.044  -3.691  1.00  0.00           H  
HETATM  128  H56 UNL     1      -5.818   2.103  -4.326  1.00  0.00           H  
HETATM  129  H57 UNL     1      -6.096   4.430  -5.017  1.00  0.00           H  
HETATM  130  H58 UNL     1      -6.022   4.961  -3.341  1.00  0.00           H  
HETATM  131  H59 UNL     1      -8.263   4.914  -4.360  1.00  0.00           H  
HETATM  132  H60 UNL     1      -8.231   3.981  -2.866  1.00  0.00           H  
HETATM  133  H61 UNL     1      -7.894   1.905  -4.286  1.00  0.00           H  
HETATM  134  H62 UNL     1      -9.464   2.686  -4.593  1.00  0.00           H  
HETATM  135  H63 UNL     1      -7.005   2.889  -6.429  1.00  0.00           H  
HETATM  136  H64 UNL     1      -8.546   3.754  -6.657  1.00  0.00           H  
HETATM  137  H65 UNL     1      -9.781   1.661  -6.733  1.00  0.00           H  
HETATM  138  H66 UNL     1      -8.290   0.737  -6.346  1.00  0.00           H  
HETATM  139  H67 UNL     1      -8.664   2.659  -8.699  1.00  0.00           H  
HETATM  140  H68 UNL     1      -7.182   1.665  -8.356  1.00  0.00           H  
HETATM  141  H69 UNL     1      -9.960   0.563  -8.914  1.00  0.00           H  
HETATM  142  H70 UNL     1      -8.761   0.699 -10.192  1.00  0.00           H  
HETATM  143  H71 UNL     1      -8.968  -1.551  -9.338  1.00  0.00           H  
HETATM  144  H72 UNL     1      -8.848  -1.033  -7.666  1.00  0.00           H  
HETATM  145  H73 UNL     1      -6.938  -2.298  -8.435  1.00  0.00           H  
HETATM  146  H74 UNL     1      -6.664  -1.317  -9.867  1.00  0.00           H  
HETATM  147  H75 UNL     1      -5.141  -1.251  -7.743  1.00  0.00           H  
HETATM  148  H76 UNL     1      -6.246  -0.083  -7.039  1.00  0.00           H  
HETATM  149  H77 UNL     1      -5.349   0.243  -8.636  1.00  0.00           H  
HETATM  150  H78 UNL     1       2.454   7.078   5.831  1.00  0.00           H  
HETATM  151  H79 UNL     1       1.946   7.701   4.253  1.00  0.00           H  
HETATM  152  H80 UNL     1       3.871   3.669   2.916  1.00  0.00           H  
HETATM  153  H81 UNL     1       5.231   4.119   3.946  1.00  0.00           H  
HETATM  154  H82 UNL     1       3.159   1.862   4.429  1.00  0.00           H  
HETATM  155  H83 UNL     1       4.789   1.658   3.776  1.00  0.00           H  
HETATM  156  H84 UNL     1       4.168   2.554   6.647  1.00  0.00           H  
HETATM  157  H85 UNL     1       5.808   2.188   5.947  1.00  0.00           H  
HETATM  158  H86 UNL     1       3.409   0.341   6.367  1.00  0.00           H  
HETATM  159  H87 UNL     1       5.013   0.321   7.131  1.00  0.00           H  
HETATM  160  H88 UNL     1       4.551  -0.206   4.130  1.00  0.00           H  
HETATM  161  H89 UNL     1       6.147  -0.173   5.034  1.00  0.00           H  
HETATM  162  H90 UNL     1       3.783  -2.027   5.633  1.00  0.00           H  
HETATM  163  H91 UNL     1       5.426  -2.056   6.359  1.00  0.00           H  
HETATM  164  H92 UNL     1       4.870  -2.291   3.333  1.00  0.00           H  
HETATM  165  H93 UNL     1       6.424  -2.475   4.171  1.00  0.00           H  
HETATM  166  H94 UNL     1       5.699  -4.568   5.236  1.00  0.00           H  
HETATM  167  H95 UNL     1       4.052  -4.317   4.562  1.00  0.00           H  
HETATM  168  H96 UNL     1       6.669  -4.465   2.987  1.00  0.00           H  
HETATM  169  H97 UNL     1       5.024  -4.106   2.287  1.00  0.00           H  
HETATM  170  H98 UNL     1       6.029  -6.763   3.589  1.00  0.00           H  
HETATM  171  H99 UNL     1       4.377  -6.467   2.995  1.00  0.00           H  
HETATM  172  HA0 UNL     1       5.016  -6.135   0.786  1.00  0.00           H  
HETATM  173  HA1 UNL     1       5.702  -7.651   1.403  1.00  0.00           H  
HETATM  174  HA2 UNL     1       7.867  -6.910   1.648  1.00  0.00           H  
HETATM  175  HA3 UNL     1       7.501  -5.140   1.288  1.00  0.00           H  
HETATM  176  HA4 UNL     1       7.238  -7.416  -0.711  1.00  0.00           H  
HETATM  177  HA5 UNL     1       8.503  -6.168  -0.620  1.00  0.00           H  
HETATM  178  HA6 UNL     1       6.652  -4.416  -0.748  1.00  0.00           H  
HETATM  179  HA7 UNL     1       5.514  -5.748  -1.021  1.00  0.00           H  
HETATM  180  HA8 UNL     1       6.580  -6.434  -3.105  1.00  0.00           H  
HETATM  181  HA9 UNL     1       7.797  -5.120  -2.876  1.00  0.00           H  
HETATM  182  HB0 UNL     1       4.805  -4.626  -2.951  1.00  0.00           H  
HETATM  183  HB1 UNL     1       6.096  -3.423  -2.753  1.00  0.00           H  
HETATM  184  HB2 UNL     1       6.954  -3.964  -5.037  1.00  0.00           H  
HETATM  185  HB3 UNL     1       5.616  -5.194  -5.262  1.00  0.00           H  
HETATM  186  HB4 UNL     1       3.969  -3.455  -5.009  1.00  0.00           H  
HETATM  187  HB5 UNL     1       5.099  -3.194  -6.369  1.00  0.00           H  
HETATM  188  HB6 UNL     1       5.287  -1.794  -3.613  1.00  0.00           H  
HETATM  189  HB7 UNL     1       6.495  -1.693  -4.949  1.00  0.00           H  
HETATM  190  HB8 UNL     1       5.107   0.259  -4.888  1.00  0.00           H  
HETATM  191  HB9 UNL     1       4.784  -0.591  -6.401  1.00  0.00           H  
HETATM  192  HC0 UNL     1       2.902  -0.585  -3.964  1.00  0.00           H  
HETATM  193  HC1 UNL     1       1.954  -2.401  -4.894  1.00  0.00           H  
HETATM  194  HC2 UNL     1       1.381  -1.217  -6.104  1.00  0.00           H  
HETATM  195  HC3 UNL     1       2.787  -2.245  -6.517  1.00  0.00           H  
HETATM  196  HC4 UNL     1       2.666   0.791  -6.688  1.00  0.00           H  
HETATM  197  HC5 UNL     1       1.518   0.722  -5.312  1.00  0.00           H  
HETATM  198  HC6 UNL     1       3.417   1.554  -3.817  1.00  0.00           H  
HETATM  199  HC7 UNL     1       2.536   2.715  -4.903  1.00  0.00           H  
HETATM  200  HC8 UNL     1       4.172   2.221  -5.371  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   88   89
CONECT    9   10   90   91
CONECT   10   11   92   93
CONECT   11   12   94   95
CONECT   12   13   96   97
CONECT   13   14   98   99
CONECT   14   15  100  101
CONECT   15   16  102  103
CONECT   16   17  104  105
CONECT   17   18  106  107
CONECT   18   19  108  109
CONECT   19   20  110  111
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45  112
CONECT   24   25  113  114
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  115  116
CONECT   29   30  117  118
CONECT   30   31  119  120
CONECT   31   32  121  122
CONECT   32   33  123  124
CONECT   33   34  125  126
CONECT   34   35  127  128
CONECT   35   36  129  130
CONECT   36   37  131  132
CONECT   37   38  133  134
CONECT   38   39  135  136
CONECT   39   40  137  138
CONECT   40   41  139  140
CONECT   41   42  141  142
CONECT   42   43  143  144
CONECT   43   44  145  146
CONECT   44  147  148  149
CONECT   45   46  150  151
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  152  153
CONECT   50   51  154  155
CONECT   51   52  156  157
CONECT   52   53  158  159
CONECT   53   54  160  161
CONECT   54   55  162  163
CONECT   55   56  164  165
CONECT   56   57  166  167
CONECT   57   58  168  169
CONECT   58   59  170  171
CONECT   59   60  172  173
CONECT   60   61  174  175
CONECT   61   62  176  177
CONECT   62   63  178  179
CONECT   63   64  180  181
CONECT   64   65  182  183
CONECT   65   66  184  185
CONECT   66   67  186  187
CONECT   67   68  188  189
CONECT   68   69  190  191
CONECT   69   70   71  192
CONECT   70  193  194  195
CONECT   71   72  196  197
CONECT   72  198  199  200
END

HMDB0070914
     RDKit          3D
TG(a-25:0/20:0/18:0)[rac]
200199  0  0  0  0  0  0  0  0999 V2000
    1.8617   -5.6410   -5.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -6.1832   -4.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -5.0853   -3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -5.7815   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -4.9145   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -4.1729   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.3208    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.5443    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.5966    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.7266    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.3530    2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.0731    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.4256    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.1853    4.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.3171    5.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.0314    6.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    2.2908    7.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.8796    8.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    3.4060    7.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    4.6665    6.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    5.3089    6.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    5.1307    5.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    6.2054    5.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2415    5.7371    3.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    5.3874    3.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    4.9099    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    4.7892    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    4.5683    2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    3.8596    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    3.5025    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906    2.7052    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    3.3800   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.3871   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    2.9014   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    4.1038   -3.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424    3.9726   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3725    2.8358   -4.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612    2.8685   -6.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    1.6397   -6.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    1.6783   -8.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.5264   -9.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981   -0.8161   -8.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -1.2051   -8.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -0.4778   -8.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    6.7814    4.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    5.8577    4.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    4.6230    4.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    4.2460    5.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    3.6978    3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.3064    4.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    2.0201    5.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.5177    6.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -0.3420    5.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388   -1.8286    5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -2.6293    4.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -4.1272    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -4.7056    3.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -6.1637    2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -6.5290    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -6.1887    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -6.3891   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -5.4199   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -5.4545   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -4.3726   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -4.2793   -4.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -3.1658   -5.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.8487   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.7076   -5.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.6299   -5.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.7044   -5.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.7232   -5.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.8784   -4.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -5.5635   -4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -4.6571   -5.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -6.3457   -5.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -6.7440   -4.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -6.8734   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -4.3537   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.6365   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -6.5630   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -6.3878   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -4.1306   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -5.5033   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -4.9092   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -3.5794   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.5507   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -4.0014    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -2.1469    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -3.3454    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.0060   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.1705    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.2257    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.3996    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    1.1335    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.9277    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.1675    2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.6818    3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.9214    4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    2.0145    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    0.5994    4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    2.1153    5.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.2370    6.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.6932    5.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    1.2321    6.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.3311    7.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    1.9555    8.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    2.9930    6.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    3.6668    9.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.0682    8.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    3.7194    8.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    2.6419    6.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    7.0326    5.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    4.8868    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    6.5661    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    5.4910    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.9381    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    4.4887    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    2.9377    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8748    4.3732    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    2.8663    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    1.7430    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517    2.3358    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    3.6341   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9837    4.2769   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    1.9487   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    1.5379   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    3.0444   -3.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-anteisopentacosanoyl-2-arachidoyl-3-stearoyl-glycerol	SMPDB, HMDB
TG(a-25:0/20:0/18:0)	SMPDB, HMDB
TG(63:0)	SMPDB, HMDB
Tag(a-25:0/20:0/18:0)	SMPDB, HMDB
Tag(63:0)	SMPDB, HMDB
Triacylglycerol(a-25:0/20:0/18:0)	SMPDB, HMDB
Triacylglycerol(63:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
1-anteisopentacosanoyl-2-eicosanoyl-3-octadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(63:0)	Lipid Annotator, HMDB
Tracylglycerol(a-25:0/20:0/18:0)	Lipid Annotator, HMDB
1-anteisopentacosanoyl-2-arachidonyl-3-stearoyl-glycerol	Lipid Annotator, HMDB
TG(a-25:0/20:0/18:0)[rac]	Lipid Annotator

Chemical Formula

C₆₆H₁₂₈O₆

Average Molecular Weight

1017.744

Monoisotopic Molecular Weight

1016.971091842

IUPAC Name

(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate

Traditional Name

(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C66H128O6/c1-5-8-10-12-14-16-18-20-22-25-31-35-39-43-47-51-55-59-66(69)72-63(60-70-64(67)57-53-49-45-41-37-33-28-21-19-17-15-13-11-9-6-2)61-71-65(68)58-54-50-46-42-38-34-30-27-24-23-26-29-32-36-40-44-48-52-56-62(4)7-3/h62-63H,5-61H2,1-4H3/t62?,63-/m1/s1

InChI Key

HOQOUXUOXHSBPS-SCAWFODCSA-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

Ontology

Physiological effect

Health effect

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 21968696)

Digestive system disorder

Gastrointestinal disorder

Pancreatitis (PMID: 30083325)

Cancer

Cancer (HMDB: HMDB0070914)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Biofluid or Excreta

Blood (HMDB: HMDB0070914)

Tissue substructure

Adipose tissue (HMDB: HMDB0070914)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0070914)

Source

Endogenous

Endogenous (HMDB: HMDB0070914)

Animal

Animal (HMDB: HMDB0070914)

Exogenous

Food

Food (HMDB: HMDB0070914)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0070914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.59	ALOGPS
logP	25.44	ChemAxon
logS	-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	64	ChemAxon
Refractivity	310.25 m³·mol⁻¹	ChemAxon
Polarizability	141 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	348.473	31661259
DarkChem	[M-H]-	322.251	31661259
DeepCCS	[M+H]+	349.009	30932474
DeepCCS	[M-H]-	346.614	30932474
DeepCCS	[M-2H]-	379.499	30932474
DeepCCS	[M+Na]+	354.922	30932474
AllCCS	[M+H]+	339.7	32859911
AllCCS	[M+H-H2O]+	339.5	32859911
AllCCS	[M+NH4]+	339.8	32859911
AllCCS	[M+Na]+	339.8	32859911
AllCCS	[M-H]-	311.6	32859911
AllCCS	[M+Na-2H]-	315.4	32859911
AllCCS	[M+HCOO]-	319.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Positive-QTOF	splash10-000i-9000000000-d1113ca848777ebd2edf	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Positive-QTOF	splash10-000i-9000000000-d1113ca848777ebd2edf	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Positive-QTOF	splash10-05nr-3000004900-ce480ed5ebc037d635e3	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Positive-QTOF	splash10-014j-9040000211-8ee4377bb81008770e00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Positive-QTOF	splash10-0592-9141000111-6f10cff8cbaf45e6708f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Positive-QTOF	splash10-0595-8597200020-6ce29745300733f8f2b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Negative-QTOF	splash10-0159-9036001500-23e13c596a22c4c783aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Negative-QTOF	splash10-001r-1039100100-d4b35f8bc0f036d3c062	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Negative-QTOF	splash10-06si-2059100100-f2e88640b37db31ad150	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Positive-QTOF	splash10-00di-9000000000-01cba8a4d22c6c7cb1da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Positive-QTOF	splash10-00di-9000000000-01cba8a4d22c6c7cb1da	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Positive-QTOF	splash10-01w0-4004000900-8c22989faf76adf08d5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Positive-QTOF	splash10-000i-9000000000-fbf0e902d361892db9c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Positive-QTOF	splash10-000i-9000000000-fbf0e902d361892db9c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Positive-QTOF	splash10-05nr-3010004900-823dc610eb71e58efd1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 10V, Positive-QTOF	splash10-000i-9000000000-a5f600e8e9dfe1799eb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 20V, Positive-QTOF	splash10-000i-9000000000-a5f600e8e9dfe1799eb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(a-25:0/20:0/18:0)[rac] 40V, Positive-QTOF	splash10-000i-9000000000-a5f600e8e9dfe1799eb7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(a-25:0/20:0/18:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB042915

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

131777764

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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. [PubMed:12494309 ]
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 ]
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. [PubMed:5832283 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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. 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. 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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
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..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

2. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

3. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

4. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Enzyme Details

5. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Enzyme Details

6. Gastric triacylglycerol lipase

General function:: Involved in lipid metabolic process
Specific function:: Not Available
Gene Name:: LIPF
Uniprot ID:: P07098
Molecular weight:: 45237.375

Enzyme Details

7. Endothelial lipase

General function:: Involved in catalytic activity
Specific function:: Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:: LIPG
Uniprot ID:: Q9Y5X9
Molecular weight:: 56794.275

Enzyme Details

8. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

9. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Enzyme Details

10. Pancreatic lipase-related protein 2

General function:: Involved in catalytic activity
Specific function:: Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:: PNLIPRP2
Uniprot ID:: P54317
Molecular weight:: 52077.475

Transporters

Enzyme Details

1. Microsomal triglyceride transfer protein large subunit

General function:: Involved in lipid transporter activity
Specific function:: Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:: MTTP
Uniprot ID:: P55157
Molecular weight:: 99350.3

Enzyme Details

2. Cholesteryl ester transfer protein

General function:: Involved in lipid binding
Specific function:: Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:: CETP
Uniprot ID:: P11597
Molecular weight:: 54755.7

Enzyme Details

3. Apolipoprotein C-III precursor

General function:: Not Available
Specific function:: Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:: APOC3
Uniprot ID:: P02656
Molecular weight:: 10852.0

Enzyme Details

4. Apolipoprotein A-IV precursor

General function:: Replication, recombination and repair
Specific function:: May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:: APOA4
Uniprot ID:: P06727
Molecular weight:: 45400.0

Enzyme Details

5. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Enzyme Details

6. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for TG(a-25:0/20:0/18:0)[rac] (HMDB0070914)

MOL for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

3D MOL for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

3D SDF for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

3D-SDF for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

PDB for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

3D PDB for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

SMILES for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

INCHI for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

Structure for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

3D Structure for HMDB0070914 (TG(a-25:0/20:0/18:0)[rac])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters