MiMeDB: Showing metabocard for TG(16:0/18:0/20:0) (MMDBc0047561)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:31:47 UTC

Update Date

2022-09-01 01:46:38 UTC

Metabolite ID

MMDBc0047561

Metabolite Identification

Common Name

TG(16:0/18:0/20:0)

Description

TG(16:0/18:0/20:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(16:0/18:0/20:0) is made up of one hexadecanoyl(R1), one octadecanoyl(R2), and one eicosanoyl(R3).

Structure

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

1-hexadecanoyl-2-octadecanoyl-3-eicosanoyl-sn-glycerol TG(16:0/18:0/20:0)
  Mrv1652303302021252D          

 64 63  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
   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
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 25  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44  5  1  0  0  0  0
 44 45  2  0  0  0  0
 44 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
 56 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
M  END

HMDB0064478
     RDKit          3D
TG(20:0/18:0/16:0)
173172  0  0  0  0  0  0  0  0999 V2000
   -4.0102    2.0914    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    2.2075    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    3.1513    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    3.4090    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    3.9956    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7093    4.2142   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7698    4.7909   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016    3.8668   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509    4.4392   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    5.7519   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    5.9576   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    5.6123   -2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    6.0617   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    5.7178   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    4.2480   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    3.9073   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    4.4128    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    3.9898    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    4.4336    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    4.0054    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    4.5698   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.9362    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.5878    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.4178    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6768    0.2231    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.0084   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.9630   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.7039    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.9628   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.9086   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.8090   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.7382   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.2643   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.1785   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.9670   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -1.0912   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.4814   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -2.8512   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -3.2300    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -4.6162    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -4.6669   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -6.0946   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -6.1272   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.1130    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.1387    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    1.4341    2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953    0.8687    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -0.5679    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729   -1.5265    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   -2.9291    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387   -3.9829   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -4.1610   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -4.5088    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -4.6868    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -5.0772    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -4.0538    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -4.6139    4.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.8605    5.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -3.4921    6.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -2.6035    5.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.3028    5.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.3479    4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -0.0746    5.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    3.0426    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    1.2907    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.7416    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    2.5939    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    1.1920    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    4.1438    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    2.8401    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    2.5194    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    4.1578    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7997    3.2923   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884    4.9707    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2660    3.2390   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2092    4.9063    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870    5.8027   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8414    4.9404   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1139    3.6148   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7566    2.9340   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7722    3.6530   -4.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2630    4.4652   -4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1032    6.5178   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8443    6.0629   -5.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    5.3629   -4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185    7.0215   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    4.4682   -2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265    5.8712   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    5.6504   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    7.1779   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    6.2482   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    6.0691   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    3.8435   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7539   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

1-hexadecanoyl-2-octadecanoyl-3-eicosanoyl-sn-glycerol TG(16:0/18:0/20:0)
  Mrv1652303302021252D          

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 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
M  END
> <DATABASE_ID>
MMDBc0047561

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1

> <INCHI_KEY>
DHDAMQPBPJWJEI-XSMLMOGHSA-N

> <FORMULA>
C57H110O6

> <MOLECULAR_WEIGHT>
891.501

> <EXACT_MASS>
890.830241262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.01558983912403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
21.591559674333332

> <ALOGPS_LOGS>
-7.90

> <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>
268.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0064478
     RDKit          3D
TG(20:0/18:0/16:0)
173172  0  0  0  0  0  0  0  0999 V2000
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    1.9572   -4.4880    6.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.9553    5.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -2.9917    7.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -4.4330    6.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -3.0867    5.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -2.2663    6.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.5172    4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.7981    6.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    0.5921    4.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -0.7418    3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.9871    5.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730   -0.2485    6.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -0.7232    5.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-hexadecanoyl-2-octadecanoyl-3-eicosanoyl-sn-glyc
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-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      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   44                                                       
CONECT    6    2   25                                                       
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                                                            
CONECT   25    6   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   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   57                                                       
CONECT   57   56   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                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END

COMPND    HMDB0064478
HETATM    1  C1  UNL     1      -4.010   2.091   2.677  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.270   2.208   1.803  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.212   3.151   2.470  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.498   3.409   1.767  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.320   3.996   0.376  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.709   4.214  -0.171  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.770   4.791  -1.538  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.102   3.867  -2.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.151   4.439  -3.929  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.514   5.752  -4.151  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.071   5.958  -4.048  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.356   5.612  -2.787  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.883   6.062  -2.890  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.149   5.718  -1.628  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.078   4.248  -1.356  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.418   3.907  -0.071  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.002   4.413   0.098  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.534   3.990   1.473  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.807   4.434   1.867  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.965   4.005   1.082  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.326   4.570  -0.010  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.775   2.936   1.484  1.00  0.00           O  
HETATM   23  C21 UNL     1       3.893   2.588   0.712  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.645   1.418   1.304  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.677   0.223   1.282  1.00  0.00           C  
HETATM   26  O3  UNL     1       3.442  -0.008  -0.065  1.00  0.00           O  
HETATM   27  C24 UNL     1       2.616  -0.963  -0.643  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.015  -1.704   0.129  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.561  -0.963  -2.126  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.051  -0.909  -2.485  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.863  -0.809  -3.928  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.502  -0.738  -4.465  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.445   0.264  -3.991  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.089   0.178  -2.661  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.069  -0.967  -2.547  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.684  -1.091  -1.195  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.744  -1.481  -0.081  1.00  0.00           C  
HETATM   38  C34 UNL     1      -2.146  -2.851  -0.357  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.247  -3.230   0.784  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.694  -4.616   0.487  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.093  -4.667  -0.781  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.604  -6.095  -0.976  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.409  -6.127  -2.268  1.00  0.00           C  
HETATM   44  O5  UNL     1       5.849   1.113   0.633  1.00  0.00           O  
HETATM   45  C40 UNL     1       7.039   1.139   1.346  1.00  0.00           C  
HETATM   46  O6  UNL     1       6.923   1.434   2.581  1.00  0.00           O  
HETATM   47  C41 UNL     1       8.395   0.869   0.848  1.00  0.00           C  
HETATM   48  C42 UNL     1       8.801  -0.568   0.992  1.00  0.00           C  
HETATM   49  C43 UNL     1       7.973  -1.526   0.171  1.00  0.00           C  
HETATM   50  C44 UNL     1       8.479  -2.929   0.443  1.00  0.00           C  
HETATM   51  C45 UNL     1       7.839  -3.983  -0.374  1.00  0.00           C  
HETATM   52  C46 UNL     1       6.380  -4.161  -0.303  1.00  0.00           C  
HETATM   53  C47 UNL     1       5.794  -4.509   1.031  1.00  0.00           C  
HETATM   54  C48 UNL     1       4.290  -4.687   0.840  1.00  0.00           C  
HETATM   55  C49 UNL     1       3.556  -5.077   2.067  1.00  0.00           C  
HETATM   56  C50 UNL     1       3.639  -4.054   3.206  1.00  0.00           C  
HETATM   57  C51 UNL     1       2.867  -4.614   4.338  1.00  0.00           C  
HETATM   58  C52 UNL     1       2.689  -3.861   5.578  1.00  0.00           C  
HETATM   59  C53 UNL     1       3.835  -3.492   6.407  1.00  0.00           C  
HETATM   60  C54 UNL     1       4.870  -2.604   5.858  1.00  0.00           C  
HETATM   61  C55 UNL     1       4.254  -1.303   5.387  1.00  0.00           C  
HETATM   62  C56 UNL     1       5.308  -0.348   4.832  1.00  0.00           C  
HETATM   63  C57 UNL     1       6.295  -0.075   5.966  1.00  0.00           C  
HETATM   64  H1  UNL     1      -3.761   3.043   3.164  1.00  0.00           H  
HETATM   65  H2  UNL     1      -4.197   1.291   3.446  1.00  0.00           H  
HETATM   66  H3  UNL     1      -3.163   1.742   2.062  1.00  0.00           H  
HETATM   67  H4  UNL     1      -4.935   2.594   0.798  1.00  0.00           H  
HETATM   68  H5  UNL     1      -5.645   1.192   1.641  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.671   4.144   2.521  1.00  0.00           H  
HETATM   70  H7  UNL     1      -6.408   2.840   3.506  1.00  0.00           H  
HETATM   71  H8  UNL     1      -8.147   2.519   1.675  1.00  0.00           H  
HETATM   72  H9  UNL     1      -8.063   4.158   2.361  1.00  0.00           H  
HETATM   73  H10 UNL     1      -6.800   3.292  -0.277  1.00  0.00           H  
HETATM   74  H11 UNL     1      -6.788   4.971   0.516  1.00  0.00           H  
HETATM   75  H12 UNL     1      -9.266   3.239  -0.127  1.00  0.00           H  
HETATM   76  H13 UNL     1      -9.209   4.906   0.552  1.00  0.00           H  
HETATM   77  H14 UNL     1      -8.287   5.803  -1.562  1.00  0.00           H  
HETATM   78  H15 UNL     1      -9.841   4.940  -1.797  1.00  0.00           H  
HETATM   79  H16 UNL     1      -7.114   3.615  -2.231  1.00  0.00           H  
HETATM   80  H17 UNL     1      -8.757   2.934  -2.562  1.00  0.00           H  
HETATM   81  H18 UNL     1      -7.772   3.653  -4.665  1.00  0.00           H  
HETATM   82  H19 UNL     1      -9.263   4.465  -4.195  1.00  0.00           H  
HETATM   83  H20 UNL     1      -8.103   6.518  -3.541  1.00  0.00           H  
HETATM   84  H21 UNL     1      -7.844   6.063  -5.214  1.00  0.00           H  
HETATM   85  H22 UNL     1      -5.594   5.363  -4.908  1.00  0.00           H  
HETATM   86  H23 UNL     1      -5.818   7.022  -4.363  1.00  0.00           H  
HETATM   87  H24 UNL     1      -5.265   4.468  -2.811  1.00  0.00           H  
HETATM   88  H25 UNL     1      -5.827   5.871  -1.855  1.00  0.00           H  
HETATM   89  H26 UNL     1      -3.452   5.650  -3.806  1.00  0.00           H  
HETATM   90  H27 UNL     1      -3.892   7.178  -2.977  1.00  0.00           H  
HETATM   91  H28 UNL     1      -3.554   6.248  -0.764  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.082   6.069  -1.746  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.119   3.844  -1.302  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.629   3.754  -2.246  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.079   4.244   0.753  1.00  0.00           H  
HETATM   96  H33 UNL     1      -2.382   2.789  -0.001  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.079   5.526   0.096  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.360   4.058  -0.703  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.271   4.474   2.188  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.587   2.878   1.569  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.000   4.276   2.980  1.00  0.00           H  
HETATM  102  H39 UNL     1       0.808   5.576   1.813  1.00  0.00           H  
HETATM  103  H40 UNL     1       3.472   2.205  -0.265  1.00  0.00           H  
HETATM  104  H41 UNL     1       4.523   3.433   0.430  1.00  0.00           H  
HETATM  105  H42 UNL     1       4.829   1.645   2.364  1.00  0.00           H  
HETATM  106  H43 UNL     1       2.730   0.640   1.745  1.00  0.00           H  
HETATM  107  H44 UNL     1       4.024  -0.611   1.883  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.066  -0.109  -2.577  1.00  0.00           H  
HETATM  109  H46 UNL     1       2.910  -1.956  -2.501  1.00  0.00           H  
HETATM  110  H47 UNL     1       0.608  -1.751  -1.987  1.00  0.00           H  
HETATM  111  H48 UNL     1       0.790   0.110  -2.046  1.00  0.00           H  
HETATM  112  H49 UNL     1       1.415  -1.690  -4.394  1.00  0.00           H  
HETATM  113  H50 UNL     1       1.507   0.063  -4.304  1.00  0.00           H  
HETATM  114  H51 UNL     1      -0.907  -1.784  -4.509  1.00  0.00           H  
HETATM  115  H52 UNL     1      -0.358  -0.530  -5.579  1.00  0.00           H  
HETATM  116  H53 UNL     1      -2.285   0.333  -4.749  1.00  0.00           H  
HETATM  117  H54 UNL     1      -0.950   1.269  -4.065  1.00  0.00           H  
HETATM  118  H55 UNL     1      -1.462   0.182  -1.770  1.00  0.00           H  
HETATM  119  H56 UNL     1      -2.728   1.103  -2.560  1.00  0.00           H  
HETATM  120  H57 UNL     1      -2.679  -1.940  -2.857  1.00  0.00           H  
HETATM  121  H58 UNL     1      -3.932  -0.770  -3.264  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.130  -0.094  -0.892  1.00  0.00           H  
HETATM  123  H60 UNL     1      -4.563  -1.773  -1.182  1.00  0.00           H  
HETATM  124  H61 UNL     1      -1.920  -0.788   0.094  1.00  0.00           H  
HETATM  125  H62 UNL     1      -3.337  -1.567   0.847  1.00  0.00           H  
HETATM  126  H63 UNL     1      -1.483  -2.782  -1.269  1.00  0.00           H  
HETATM  127  H64 UNL     1      -2.916  -3.633  -0.457  1.00  0.00           H  
HETATM  128  H65 UNL     1      -0.466  -2.476   0.862  1.00  0.00           H  
HETATM  129  H66 UNL     1      -1.900  -3.262   1.693  1.00  0.00           H  
HETATM  130  H67 UNL     1      -1.573  -5.293   0.345  1.00  0.00           H  
HETATM  131  H68 UNL     1      -0.065  -4.907   1.351  1.00  0.00           H  
HETATM  132  H69 UNL     1      -0.573  -4.502  -1.676  1.00  0.00           H  
HETATM  133  H70 UNL     1       0.976  -4.011  -0.791  1.00  0.00           H  
HETATM  134  H71 UNL     1       1.253  -6.437  -0.171  1.00  0.00           H  
HETATM  135  H72 UNL     1      -0.283  -6.756  -1.119  1.00  0.00           H  
HETATM  136  H73 UNL     1       0.974  -5.489  -3.043  1.00  0.00           H  
HETATM  137  H74 UNL     1       1.486  -7.161  -2.659  1.00  0.00           H  
HETATM  138  H75 UNL     1       2.439  -5.737  -2.072  1.00  0.00           H  
HETATM  139  H76 UNL     1       9.105   1.560   1.348  1.00  0.00           H  
HETATM  140  H77 UNL     1       8.402   1.092  -0.263  1.00  0.00           H  
HETATM  141  H78 UNL     1       8.624  -0.861   2.067  1.00  0.00           H  
HETATM  142  H79 UNL     1       9.881  -0.640   0.732  1.00  0.00           H  
HETATM  143  H80 UNL     1       6.904  -1.464   0.393  1.00  0.00           H  
HETATM  144  H81 UNL     1       8.214  -1.321  -0.911  1.00  0.00           H  
HETATM  145  H82 UNL     1       8.271  -3.153   1.529  1.00  0.00           H  
HETATM  146  H83 UNL     1       9.601  -2.964   0.388  1.00  0.00           H  
HETATM  147  H84 UNL     1       8.129  -3.845  -1.462  1.00  0.00           H  
HETATM  148  H85 UNL     1       8.304  -4.971  -0.061  1.00  0.00           H  
HETATM  149  H86 UNL     1       6.127  -5.040  -0.977  1.00  0.00           H  
HETATM  150  H87 UNL     1       5.794  -3.322  -0.750  1.00  0.00           H  
HETATM  151  H88 UNL     1       6.182  -5.473   1.392  1.00  0.00           H  
HETATM  152  H89 UNL     1       5.972  -3.718   1.787  1.00  0.00           H  
HETATM  153  H90 UNL     1       3.839  -3.785   0.351  1.00  0.00           H  
HETATM  154  H91 UNL     1       4.116  -5.511   0.087  1.00  0.00           H  
HETATM  155  H92 UNL     1       2.480  -5.210   1.788  1.00  0.00           H  
HETATM  156  H93 UNL     1       3.943  -6.052   2.427  1.00  0.00           H  
HETATM  157  H94 UNL     1       3.136  -3.116   2.863  1.00  0.00           H  
HETATM  158  H95 UNL     1       4.685  -3.806   3.367  1.00  0.00           H  
HETATM  159  H96 UNL     1       3.275  -5.650   4.613  1.00  0.00           H  
HETATM  160  H97 UNL     1       1.823  -4.827   3.927  1.00  0.00           H  
HETATM  161  H98 UNL     1       1.957  -4.488   6.238  1.00  0.00           H  
HETATM  162  H99 UNL     1       2.008  -2.955   5.394  1.00  0.00           H  
HETATM  163  HA0 UNL     1       3.468  -2.992   7.372  1.00  0.00           H  
HETATM  164  HA1 UNL     1       4.350  -4.433   6.790  1.00  0.00           H  
HETATM  165  HA2 UNL     1       5.541  -3.087   5.170  1.00  0.00           H  
HETATM  166  HA3 UNL     1       5.513  -2.266   6.779  1.00  0.00           H  
HETATM  167  HA4 UNL     1       3.516  -1.517   4.590  1.00  0.00           H  
HETATM  168  HA5 UNL     1       3.774  -0.798   6.238  1.00  0.00           H  
HETATM  169  HA6 UNL     1       4.791   0.592   4.598  1.00  0.00           H  
HETATM  170  HA7 UNL     1       5.837  -0.742   3.963  1.00  0.00           H  
HETATM  171  HA8 UNL     1       6.600   0.987   5.904  1.00  0.00           H  
HETATM  172  HA9 UNL     1       5.773  -0.249   6.952  1.00  0.00           H  
HETATM  173  HB0 UNL     1       7.193  -0.723   5.886  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   99  100
CONECT   19   20  101  102
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  103  104
CONECT   24   25   44  105
CONECT   25   26  106  107
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  108  109
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33  114  115
CONECT   33   34  116  117
CONECT   34   35  118  119
CONECT   35   36  120  121
CONECT   36   37  122  123
CONECT   37   38  124  125
CONECT   38   39  126  127
CONECT   39   40  128  129
CONECT   40   41  130  131
CONECT   41   42  132  133
CONECT   42   43  134  135
CONECT   43  136  137  138
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  139  140
CONECT   48   49  141  142
CONECT   49   50  143  144
CONECT   50   51  145  146
CONECT   51   52  147  148
CONECT   52   53  149  150
CONECT   53   54  151  152
CONECT   54   55  153  154
CONECT   55   56  155  156
CONECT   56   57  157  158
CONECT   57   58  159  160
CONECT   58   59  161  162
CONECT   59   60  163  164
CONECT   60   61  165  166
CONECT   61   62  167  168
CONECT   62   63  169  170
CONECT   63  171  172  173
END

HMDB0064478
     RDKit          3D
TG(20:0/18:0/16:0)
173172  0  0  0  0  0  0  0  0999 V2000
   -4.0102    2.0914    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    2.2075    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    3.1513    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    3.4090    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    3.9956    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7093    4.2142   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7698    4.7909   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016    3.8668   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509    4.4392   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    5.7519   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711    5.9576   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    5.6123   -2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    6.0617   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    5.7178   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    4.2480   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    3.9073   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    4.4128    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    3.9898    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    4.4336    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    4.0054    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    4.5698   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.9362    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.5878    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.4178    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6768    0.2231    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.0084   -0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.9630   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.7039    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.9628   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.9086   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.8090   -3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.7382   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    0.2643   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.1785   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.9670   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -1.0912   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.4814   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -2.8512   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -3.2300    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -4.6162    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -4.6669   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -6.0946   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -6.1272   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.1130    0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.1387    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    1.4341    2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953    0.8687    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -0.5679    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729   -1.5265    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   -2.9291    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387   -3.9829   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -4.1610   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -4.5088    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -4.6868    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -5.0772    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -4.0538    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -4.6139    4.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.8605    5.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -3.4921    6.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -2.6035    5.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.3028    5.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.3479    4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -0.0746    5.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    3.0426    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    1.2907    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.7416    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    2.5939    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    1.1920    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    4.1438    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Triacylglycerol	HMDB
Tracylglycerol(16:0/18:0/20:0)	HMDB
1-Palmitoyl-2-stearoyl-3-arachidonyl-glycerol	HMDB
Triglyceride	HMDB
TAG(16:0/18:0/20:0)	HMDB
Tracylglycerol(54:0)	HMDB
TAG(54:0)	HMDB
1-Hexadecanoyl-2-octadecanoyl-3-eicosanoyl-glycerol	HMDB
TG(54:0)	HMDB
TG(16:0/18:0/20:0)	Lipid Annotator

Molecular Formula

C₅₇H₁₁₀O₆

Average Mass

891.501

Monoisotopic Mass

890.830241262

IUPAC Name

(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate

Traditional Name

(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1

InChI Key

DHDAMQPBPJWJEI-XSMLMOGHSA-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	1.1e-05 g/L	ALOGPS
logP	10.68	ALOGPS
logP	21.59	ChemAxon
logS	-7.9	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	56	ChemAxon
Refractivity	268.9 m³·mol⁻¹	ChemAxon
Polarizability	122.02 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	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a73-0000049030-67ab0acd6989c79e164e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06rl-0092001010-5a56d3bb38fb9afdd2e1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-0094000000-4b16f74a2401c1225bb5	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-2092000000-c5c22f18c83a7ae8b877	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3160012190-1bbde47c667714064403	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06di-9250001220-90c8f9c4cf5f22510fba	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dl-6597101100-670fd9d80c00872c7300	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i8-0004009040-05f0471d6a0366e8b45d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7c-0020049030-9f9c5f2b47db3edf7a9b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0054015090-bd8debac84f35542dd01	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bti-0098002000-0f39e7208db7b58cc747	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-1095001000-494a92e74839f8357450	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191978	Carnitine O-palmitoyltransferase 1, muscle isoform	Enzyme	Q92523	Homo sapiens
MMDBp0191979	Carnitine O-palmitoyltransferase 1, liver isoform	Enzyme	P50416	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0191981	Carnitine O-palmitoyltransferase 2, mitochondrial	Enzyme	P23786	Homo sapiens
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0193163	Microsomal triglyceride transfer protein large subunit	Transporter	P55157	Homo sapiens
MMDBp0193164	Apolipoprotein A-I	Enzyme	P02647	Homo sapiens
MMDBp0193165	Cholesteryl ester transfer protein	Transporter	P11597	Homo sapiens
MMDBp0193364	Apolipoprotein E	Enzyme	P02649	Homo sapiens
MMDBp0193365	Apolipoprotein C-III precursor	Transporter	P02656	Homo sapiens
MMDBp0193412	Apolipoprotein B-100	Enzyme	P04114	Homo sapiens
MMDBp0193416	Apolipoprotein A-IV precursor	Transporter	P06727	Homo sapiens
MMDBp0193430	Platelet glycoprotein 4	Transporter	P16671	Homo sapiens
MMDBp0193680	Protein disulfide-isomerase	Enzyme	P07237	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196500	Perilipin-4	Unknown	Q96Q06	Homo sapiens
MMDBp0196501	Apolipoprotein C-II	Unknown	P02655	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0005366

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB094718

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

131750339

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Rattray JB, Schibeci A, Kidby DK: Lipids of yeasts. Bacteriol Rev. 1975 Sep;39(3):197-231. doi: 10.1128/br.39.3.197-231.1975. [PubMed:240350 ]

Showing metabocard for TG(16:0/18:0/20:0) (MMDBc0047561)

MOL for #<Metabolite:0x00007feca986ccf0>

3D MOL for #<Metabolite:0x00007feca986ccf0>

3D SDF for #<Metabolite:0x00007feca986ccf0>

3D-SDF for #<Metabolite:0x00007feca986ccf0>

PDB for #<Metabolite:0x00007feca986ccf0>

3D PDB for #<Metabolite:0x00007feca986ccf0>

SMILES for #<Metabolite:0x00007feca986ccf0>

INCHI for #<Metabolite:0x00007feca986ccf0>

Structure for #<Metabolite:0x00007feca986ccf0>

3D Structure for #<Metabolite:0x00007feca986ccf0>