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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

2017-04-16 19:37:48 UTC

Update Date

2022-11-30 19:13:21 UTC

HMDB ID

HMDB0066346

Secondary Accession Numbers

HMDB66346

Metabolite Identification

Common Name

TG(21:0/i-22:0/19:0)

Description

TG(21:0/i-22:0/19:0) 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(21:0/i-22:0/19:0) is made up of one heneicosanoyl(R1), one 20-methylheneicosanoyl(R2), and one nonadecanoyl(R3).

Structure

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

1-heneicosanoyl-2-20-methylheneicosanoyl-3-nonadecanoyl-sn-glycerol TG(21:0/i-22:0/19:0)
  Mrv1652303042021382D          

 72 71  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
   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
    7.4358   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   -7.7327    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
  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
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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
 50 52  1  0  0  0  0
 53  5  1  0  0  0  0
 53 54  2  0  0  0  0
 53 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
 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
M  END

HMDB0066346
     RDKit          3D
TG(21:0/i-22:0/19:0)
197196  0  0  0  0  0  0  0  0999 V2000
   -3.9360    7.7494    4.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    6.7916    3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    5.6933    4.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    4.7168    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5516    3.6209    4.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234    2.6038    3.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206    1.4963    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2067    0.4763    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9698   -0.6889    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2845   -1.7116    2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0286   -2.1966    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2344   -3.2739    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -3.6375   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273   -4.7273   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272   -4.9061   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -5.9871   -2.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -5.8857   -2.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -6.8958   -3.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -6.6505   -4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -6.7297   -2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -6.3676   -3.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -6.1853   -4.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -6.2296   -2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -5.8834   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -4.4570   -2.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3301   -4.0673   -4.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -3.8264   -4.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -3.4179   -6.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -3.2369   -6.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.1705   -7.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -3.4468   -7.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.7185   -6.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.5940   -4.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.8305   -4.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.5719   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -2.7357   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -2.1543   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -3.1829    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -2.6802    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.6070    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.2364    4.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.1515    4.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    1.1221    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.2731    4.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    2.0765    4.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3268    5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    4.5600    4.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -3.5897   -1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -2.8669   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.9846   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.9828    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -0.7031   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.2155   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.3940   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    2.4701   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    3.5324   -2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    4.6996   -3.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    4.5192   -4.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    4.1543   -4.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.2407   -3.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    5.9566   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    5.3123   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    4.7465   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    4.2385    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    3.1439    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.8338    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    1.7630    2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.4381    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.6124    3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.2088    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -1.9525    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    8.0031    5.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    8.6383    4.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    7.2726    5.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    7.3939    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    6.3366    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    6.1296    5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    5.1957    5.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    5.2940    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    4.2903    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4125    4.0768    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    3.0903    4.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    2.1982    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

1-heneicosanoyl-2-20-methylheneicosanoyl-3-nonadecanoyl-sn-glycerol TG(21:0/i-22:0/19:0)
  Mrv1652303042021382D          

 72 71  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0066346

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-24-29-33-37-41-45-49-53-57-64(67)70-60-62(59-69-63(66)56-52-48-44-40-36-32-28-22-20-18-16-14-12-10-8-6-2)71-65(68)58-54-50-46-42-38-34-30-26-25-27-31-35-39-43-47-51-55-61(3)4/h61-62H,5-60H2,1-4H3/t62-/m1/s1

> <INCHI_KEY>
SYPORFWSDWTMTQ-YEASRJMDSA-N

> <FORMULA>
C65H126O6

> <MOLECULAR_WEIGHT>
1003.717

> <EXACT_MASS>
1002.955441777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
138.99820905534816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(henicosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
24.990559425666664

> <ALOGPS_LOGS>
-7.94

> <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>
305.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(henicosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0066346
     RDKit          3D
TG(21:0/i-22:0/19:0)
197196  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-heneicosanoyl-2-20-methylheneicosanoyl-3-nonadec
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-20         0                                  
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HETATM   60  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.358 -12.362   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   53                                                       
CONECT    6    2   30                                                       
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                                                            
CONECT   30    6   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   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   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

COMPND    HMDB0066346
HETATM    1  C1  UNL     1      -3.936   7.749   4.921  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.425   6.792   3.872  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.251   5.693   4.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.738   4.717   3.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.552   3.621   4.161  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.023   2.604   3.154  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.821   1.496   3.827  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.207   0.476   2.767  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.970  -0.689   3.318  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.284  -1.712   2.223  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.029  -2.197   1.593  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.234  -3.274   0.519  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.914  -3.638  -0.061  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.927  -4.727  -1.108  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.527  -4.906  -1.584  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.293  -5.987  -2.608  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.798  -5.886  -2.932  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.304  -6.896  -3.905  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.822  -6.650  -4.199  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.982  -6.730  -2.973  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.446  -6.368  -3.324  1.00  0.00           C  
HETATM   22  O1  UNL     1       0.722  -6.185  -4.526  1.00  0.00           O  
HETATM   23  O2  UNL     1       1.408  -6.230  -2.405  1.00  0.00           O  
HETATM   24  C22 UNL     1       2.723  -5.883  -2.373  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.096  -4.457  -2.666  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.330  -4.067  -4.034  1.00  0.00           C  
HETATM   27  O3  UNL     1       2.274  -3.826  -4.911  1.00  0.00           O  
HETATM   28  C25 UNL     1       2.519  -3.418  -6.184  1.00  0.00           C  
HETATM   29  O4  UNL     1       3.767  -3.237  -6.493  1.00  0.00           O  
HETATM   30  C26 UNL     1       1.569  -3.171  -7.239  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.141  -3.447  -7.051  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.728  -2.719  -6.166  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.514  -2.594  -4.697  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.688  -1.831  -4.098  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.699  -1.572  -2.666  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.628  -2.736  -1.734  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.772  -2.154  -0.325  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.694  -3.183   0.747  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.914  -2.680   2.120  1.00  0.00           C  
HETATM   40  C36 UNL     1      -1.009  -1.607   2.616  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.384  -1.236   4.042  1.00  0.00           C  
HETATM   42  C38 UNL     1      -0.574  -0.152   4.643  1.00  0.00           C  
HETATM   43  C39 UNL     1      -0.727   1.122   3.853  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.050   2.273   4.411  1.00  0.00           C  
HETATM   45  C41 UNL     1       1.527   2.076   4.473  1.00  0.00           C  
HETATM   46  C42 UNL     1       2.152   3.327   5.056  1.00  0.00           C  
HETATM   47  C43 UNL     1       1.882   4.560   4.258  1.00  0.00           C  
HETATM   48  O5  UNL     1       2.401  -3.590  -1.799  1.00  0.00           O  
HETATM   49  C44 UNL     1       2.943  -2.867  -0.772  1.00  0.00           C  
HETATM   50  O6  UNL     1       4.195  -2.985  -0.603  1.00  0.00           O  
HETATM   51  C45 UNL     1       2.207  -1.983   0.136  1.00  0.00           C  
HETATM   52  C46 UNL     1       1.780  -0.703  -0.454  1.00  0.00           C  
HETATM   53  C47 UNL     1       2.879   0.215  -0.954  1.00  0.00           C  
HETATM   54  C48 UNL     1       2.179   1.394  -1.532  1.00  0.00           C  
HETATM   55  C49 UNL     1       3.095   2.470  -2.122  1.00  0.00           C  
HETATM   56  C50 UNL     1       2.243   3.532  -2.728  1.00  0.00           C  
HETATM   57  C51 UNL     1       2.864   4.700  -3.372  1.00  0.00           C  
HETATM   58  C52 UNL     1       3.844   4.519  -4.436  1.00  0.00           C  
HETATM   59  C53 UNL     1       5.255   4.154  -4.193  1.00  0.00           C  
HETATM   60  C54 UNL     1       6.118   5.241  -3.673  1.00  0.00           C  
HETATM   61  C55 UNL     1       5.946   5.957  -2.441  1.00  0.00           C  
HETATM   62  C56 UNL     1       6.077   5.312  -1.111  1.00  0.00           C  
HETATM   63  C57 UNL     1       7.469   4.746  -0.900  1.00  0.00           C  
HETATM   64  C58 UNL     1       7.609   4.239   0.485  1.00  0.00           C  
HETATM   65  C59 UNL     1       6.678   3.144   0.905  1.00  0.00           C  
HETATM   66  C60 UNL     1       7.048   2.834   2.364  1.00  0.00           C  
HETATM   67  C61 UNL     1       6.244   1.763   2.979  1.00  0.00           C  
HETATM   68  C62 UNL     1       6.332   0.438   2.292  1.00  0.00           C  
HETATM   69  C63 UNL     1       5.496  -0.612   3.037  1.00  0.00           C  
HETATM   70  C64 UNL     1       4.046  -0.209   3.109  1.00  0.00           C  
HETATM   71  C65 UNL     1       5.670  -1.952   2.388  1.00  0.00           C  
HETATM   72  H1  UNL     1      -4.755   8.003   5.612  1.00  0.00           H  
HETATM   73  H2  UNL     1      -3.493   8.638   4.429  1.00  0.00           H  
HETATM   74  H3  UNL     1      -3.122   7.273   5.523  1.00  0.00           H  
HETATM   75  H4  UNL     1      -5.067   7.394   3.166  1.00  0.00           H  
HETATM   76  H5  UNL     1      -3.614   6.337   3.289  1.00  0.00           H  
HETATM   77  H6  UNL     1      -6.070   6.130   5.112  1.00  0.00           H  
HETATM   78  H7  UNL     1      -4.556   5.196   5.256  1.00  0.00           H  
HETATM   79  H8  UNL     1      -6.380   5.294   2.783  1.00  0.00           H  
HETATM   80  H9  UNL     1      -4.899   4.290   2.904  1.00  0.00           H  
HETATM   81  H10 UNL     1      -7.413   4.077   4.676  1.00  0.00           H  
HETATM   82  H11 UNL     1      -5.934   3.090   4.913  1.00  0.00           H  
HETATM   83  H12 UNL     1      -6.132   2.198   2.628  1.00  0.00           H  
HETATM   84  H13 UNL     1      -7.666   3.125   2.394  1.00  0.00           H  
HETATM   85  H14 UNL     1      -8.669   1.949   4.334  1.00  0.00           H  
HETATM   86  H15 UNL     1      -7.105   0.963   4.498  1.00  0.00           H  
HETATM   87  H16 UNL     1      -7.246   0.138   2.292  1.00  0.00           H  
HETATM   88  H17 UNL     1      -8.774   1.020   1.984  1.00  0.00           H  
HETATM   89  H18 UNL     1      -8.468  -1.150   4.177  1.00  0.00           H  
HETATM   90  H19 UNL     1      -9.956  -0.317   3.672  1.00  0.00           H  
HETATM   91  H20 UNL     1      -9.857  -2.559   2.627  1.00  0.00           H  
HETATM   92  H21 UNL     1      -9.922  -1.183   1.483  1.00  0.00           H  
HETATM   93  H22 UNL     1      -7.532  -1.355   1.020  1.00  0.00           H  
HETATM   94  H23 UNL     1      -7.279  -2.518   2.329  1.00  0.00           H  
HETATM   95  H24 UNL     1      -8.970  -2.921  -0.216  1.00  0.00           H  
HETATM   96  H25 UNL     1      -8.700  -4.133   1.069  1.00  0.00           H  
HETATM   97  H26 UNL     1      -6.239  -3.982   0.773  1.00  0.00           H  
HETATM   98  H27 UNL     1      -6.456  -2.712  -0.473  1.00  0.00           H  
HETATM   99  H28 UNL     1      -7.296  -5.657  -0.634  1.00  0.00           H  
HETATM  100  H29 UNL     1      -7.615  -4.371  -1.904  1.00  0.00           H  
HETATM  101  H30 UNL     1      -5.065  -3.936  -1.920  1.00  0.00           H  
HETATM  102  H31 UNL     1      -4.909  -5.213  -0.689  1.00  0.00           H  
HETATM  103  H32 UNL     1      -5.562  -6.985  -2.247  1.00  0.00           H  
HETATM  104  H33 UNL     1      -5.892  -5.816  -3.543  1.00  0.00           H  
HETATM  105  H34 UNL     1      -3.689  -4.844  -3.340  1.00  0.00           H  
HETATM  106  H35 UNL     1      -3.270  -6.025  -1.963  1.00  0.00           H  
HETATM  107  H36 UNL     1      -3.823  -6.742  -4.874  1.00  0.00           H  
HETATM  108  H37 UNL     1      -3.501  -7.941  -3.594  1.00  0.00           H  
HETATM  109  H38 UNL     1      -1.502  -7.381  -4.939  1.00  0.00           H  
HETATM  110  H39 UNL     1      -1.744  -5.640  -4.618  1.00  0.00           H  
HETATM  111  H40 UNL     1      -1.307  -6.165  -2.106  1.00  0.00           H  
HETATM  112  H41 UNL     1      -0.971  -7.815  -2.659  1.00  0.00           H  
HETATM  113  H42 UNL     1       3.136  -6.113  -1.336  1.00  0.00           H  
HETATM  114  H43 UNL     1       3.381  -6.520  -3.033  1.00  0.00           H  
HETATM  115  H44 UNL     1       4.185  -4.401  -2.192  1.00  0.00           H  
HETATM  116  H45 UNL     1       3.899  -4.936  -4.525  1.00  0.00           H  
HETATM  117  H46 UNL     1       4.124  -3.251  -4.123  1.00  0.00           H  
HETATM  118  H47 UNL     1       1.694  -2.068  -7.547  1.00  0.00           H  
HETATM  119  H48 UNL     1       1.977  -3.678  -8.176  1.00  0.00           H  
HETATM  120  H49 UNL     1      -0.308  -3.393  -8.127  1.00  0.00           H  
HETATM  121  H50 UNL     1       0.071  -4.587  -6.905  1.00  0.00           H  
HETATM  122  H51 UNL     1      -0.894  -1.658  -6.608  1.00  0.00           H  
HETATM  123  H52 UNL     1      -1.774  -3.205  -6.252  1.00  0.00           H  
HETATM  124  H53 UNL     1      -0.369  -3.564  -4.243  1.00  0.00           H  
HETATM  125  H54 UNL     1       0.390  -1.964  -4.476  1.00  0.00           H  
HETATM  126  H55 UNL     1      -2.656  -2.295  -4.395  1.00  0.00           H  
HETATM  127  H56 UNL     1      -1.684  -0.845  -4.637  1.00  0.00           H  
HETATM  128  H57 UNL     1      -0.982  -0.772  -2.353  1.00  0.00           H  
HETATM  129  H58 UNL     1      -2.709  -1.083  -2.434  1.00  0.00           H  
HETATM  130  H59 UNL     1      -2.501  -3.386  -1.873  1.00  0.00           H  
HETATM  131  H60 UNL     1      -0.734  -3.349  -1.830  1.00  0.00           H  
HETATM  132  H61 UNL     1      -2.774  -1.656  -0.229  1.00  0.00           H  
HETATM  133  H62 UNL     1      -1.025  -1.350  -0.134  1.00  0.00           H  
HETATM  134  H63 UNL     1      -0.756  -3.810   0.672  1.00  0.00           H  
HETATM  135  H64 UNL     1      -2.506  -3.936   0.542  1.00  0.00           H  
HETATM  136  H65 UNL     1      -2.984  -2.310   2.163  1.00  0.00           H  
HETATM  137  H66 UNL     1      -1.931  -3.570   2.798  1.00  0.00           H  
HETATM  138  H67 UNL     1       0.052  -1.810   2.520  1.00  0.00           H  
HETATM  139  H68 UNL     1      -1.228  -0.686   2.001  1.00  0.00           H  
HETATM  140  H69 UNL     1      -2.453  -0.948   4.113  1.00  0.00           H  
HETATM  141  H70 UNL     1      -1.279  -2.165   4.656  1.00  0.00           H  
HETATM  142  H71 UNL     1      -0.905  -0.032   5.697  1.00  0.00           H  
HETATM  143  H72 UNL     1       0.515  -0.363   4.678  1.00  0.00           H  
HETATM  144  H73 UNL     1      -0.296   0.924   2.830  1.00  0.00           H  
HETATM  145  H74 UNL     1      -1.787   1.401   3.678  1.00  0.00           H  
HETATM  146  H75 UNL     1      -0.141   3.224   3.874  1.00  0.00           H  
HETATM  147  H76 UNL     1      -0.304   2.444   5.458  1.00  0.00           H  
HETATM  148  H77 UNL     1       1.799   1.245   5.168  1.00  0.00           H  
HETATM  149  H78 UNL     1       1.936   1.946   3.454  1.00  0.00           H  
HETATM  150  H79 UNL     1       3.252   3.183   5.115  1.00  0.00           H  
HETATM  151  H80 UNL     1       1.795   3.420   6.112  1.00  0.00           H  
HETATM  152  H81 UNL     1       0.972   5.079   4.626  1.00  0.00           H  
HETATM  153  H82 UNL     1       1.862   4.314   3.197  1.00  0.00           H  
HETATM  154  H83 UNL     1       2.724   5.283   4.444  1.00  0.00           H  
HETATM  155  H84 UNL     1       2.848  -1.745   1.025  1.00  0.00           H  
HETATM  156  H85 UNL     1       1.326  -2.523   0.614  1.00  0.00           H  
HETATM  157  H86 UNL     1       1.116  -0.185   0.273  1.00  0.00           H  
HETATM  158  H87 UNL     1       1.119  -0.949  -1.326  1.00  0.00           H  
HETATM  159  H88 UNL     1       3.457  -0.370  -1.699  1.00  0.00           H  
HETATM  160  H89 UNL     1       3.579   0.544  -0.191  1.00  0.00           H  
HETATM  161  H90 UNL     1       1.417   1.166  -2.292  1.00  0.00           H  
HETATM  162  H91 UNL     1       1.660   1.903  -0.667  1.00  0.00           H  
HETATM  163  H92 UNL     1       3.813   2.863  -1.397  1.00  0.00           H  
HETATM  164  H93 UNL     1       3.694   2.007  -2.957  1.00  0.00           H  
HETATM  165  H94 UNL     1       1.428   3.072  -3.376  1.00  0.00           H  
HETATM  166  H95 UNL     1       1.599   3.947  -1.871  1.00  0.00           H  
HETATM  167  H96 UNL     1       3.218   5.371  -2.526  1.00  0.00           H  
HETATM  168  H97 UNL     1       2.033   5.366  -3.816  1.00  0.00           H  
HETATM  169  H98 UNL     1       3.409   3.723  -5.145  1.00  0.00           H  
HETATM  170  H99 UNL     1       3.828   5.429  -5.115  1.00  0.00           H  
HETATM  171  HA0 UNL     1       5.429   3.268  -3.574  1.00  0.00           H  
HETATM  172  HA1 UNL     1       5.730   3.858  -5.194  1.00  0.00           H  
HETATM  173  HA2 UNL     1       6.298   5.969  -4.560  1.00  0.00           H  
HETATM  174  HA3 UNL     1       7.181   4.761  -3.651  1.00  0.00           H  
HETATM  175  HA4 UNL     1       5.070   6.653  -2.381  1.00  0.00           H  
HETATM  176  HA5 UNL     1       6.810   6.757  -2.422  1.00  0.00           H  
HETATM  177  HA6 UNL     1       5.969   6.123  -0.334  1.00  0.00           H  
HETATM  178  HA7 UNL     1       5.355   4.553  -0.844  1.00  0.00           H  
HETATM  179  HA8 UNL     1       8.255   5.459  -1.202  1.00  0.00           H  
HETATM  180  HA9 UNL     1       7.525   3.843  -1.580  1.00  0.00           H  
HETATM  181  HB0 UNL     1       8.673   3.949   0.721  1.00  0.00           H  
HETATM  182  HB1 UNL     1       7.362   5.114   1.170  1.00  0.00           H  
HETATM  183  HB2 UNL     1       5.616   3.445   0.898  1.00  0.00           H  
HETATM  184  HB3 UNL     1       6.776   2.224   0.326  1.00  0.00           H  
HETATM  185  HB4 UNL     1       8.131   2.563   2.412  1.00  0.00           H  
HETATM  186  HB5 UNL     1       6.938   3.821   2.884  1.00  0.00           H  
HETATM  187  HB6 UNL     1       5.157   2.048   3.072  1.00  0.00           H  
HETATM  188  HB7 UNL     1       6.629   1.598   4.027  1.00  0.00           H  
HETATM  189  HB8 UNL     1       5.932   0.520   1.264  1.00  0.00           H  
HETATM  190  HB9 UNL     1       7.359   0.055   2.253  1.00  0.00           H  
HETATM  191  HC0 UNL     1       5.856  -0.673   4.103  1.00  0.00           H  
HETATM  192  HC1 UNL     1       3.467  -1.163   3.254  1.00  0.00           H  
HETATM  193  HC2 UNL     1       3.686   0.249   2.182  1.00  0.00           H  
HETATM  194  HC3 UNL     1       3.852   0.409   4.011  1.00  0.00           H  
HETATM  195  HC4 UNL     1       5.859  -1.875   1.294  1.00  0.00           H  
HETATM  196  HC5 UNL     1       6.545  -2.448   2.868  1.00  0.00           H  
HETATM  197  HC6 UNL     1       4.789  -2.621   2.503  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7   83   84
CONECT    7    8   85   86
CONECT    8    9   87   88
CONECT    9   10   89   90
CONECT   10   11   91   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17  103  104
CONECT   17   18  105  106
CONECT   18   19  107  108
CONECT   19   20  109  110
CONECT   20   21  111  112
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  113  114
CONECT   25   26   48  115
CONECT   26   27  116  117
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  118  119
CONECT   31   32  120  121
CONECT   32   33  122  123
CONECT   33   34  124  125
CONECT   34   35  126  127
CONECT   35   36  128  129
CONECT   36   37  130  131
CONECT   37   38  132  133
CONECT   38   39  134  135
CONECT   39   40  136  137
CONECT   40   41  138  139
CONECT   41   42  140  141
CONECT   42   43  142  143
CONECT   43   44  144  145
CONECT   44   45  146  147
CONECT   45   46  148  149
CONECT   46   47  150  151
CONECT   47  152  153  154
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  155  156
CONECT   52   53  157  158
CONECT   53   54  159  160
CONECT   54   55  161  162
CONECT   55   56  163  164
CONECT   56   57  165  166
CONECT   57   58  167  168
CONECT   58   59  169  170
CONECT   59   60  171  172
CONECT   60   61  173  174
CONECT   61   62  175  176
CONECT   62   63  177  178
CONECT   63   64  179  180
CONECT   64   65  181  182
CONECT   65   66  183  184
CONECT   66   67  185  186
CONECT   67   68  187  188
CONECT   68   69  189  190
CONECT   69   70   71  191
CONECT   70  192  193  194
CONECT   71  195  196  197
END

HMDB0066346
     RDKit          3D
TG(21:0/i-22:0/19:0)
197196  0  0  0  0  0  0  0  0999 V2000
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   -4.4245    6.7916    3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6989   -1.5719   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -2.7357   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -2.1543   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -3.1829    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -2.6802    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.6070    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.2364    4.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7267    1.1221    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5268    2.0765    4.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3268    5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    4.5600    4.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -3.5897   -1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -2.8669   -0.7725 C   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-heneicosyloyl-2-isodocosanoyl-3-nonadecyloyl-glycerol	SMPDB, HMDB
TG(21:0/i-22:0/19:0)	SMPDB
TG(62:0)	SMPDB, HMDB
Tag(21:0/i-22:0/19:0)	SMPDB, HMDB
Tag(62:0)	SMPDB, HMDB
Triacylglycerol(21:0/i-22:0/19:0)	SMPDB, HMDB
Triacylglycerol(62:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
1-heneicosyloyl-2-isodocosanoyl-3-nonadecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(21:0/i-22:0/19:0)	Lipid Annotator, HMDB
Tracylglycerol(62:0)	Lipid Annotator, HMDB

Chemical Formula

C₆₅H₁₂₆O₆

Average Molecular Weight

1003.717

Monoisotopic Molecular Weight

1002.955441777

IUPAC Name

(2R)-1-(henicosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate

Traditional Name

(2R)-1-(henicosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C65H126O6/c1-5-7-9-11-13-15-17-19-21-23-24-29-33-37-41-45-49-53-57-64(67)70-60-62(59-69-63(66)56-52-48-44-40-36-32-28-22-20-18-16-14-12-10-8-6-2)71-65(68)58-54-50-46-42-38-34-30-26-25-27-31-35-39-43-47-51-55-61(3)4/h61-62H,5-60H2,1-4H3/t62-/m1/s1

InChI Key

SYPORFWSDWTMTQ-YEASRJMDSA-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: HMDB0066346)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Biofluid or Excreta

Blood (HMDB: HMDB0066346)

Tissue substructure

Adipose tissue (HMDB: HMDB0066346)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0066346)

Source

Endogenous

Endogenous (HMDB: HMDB0066346)

Animal

Animal (HMDB: HMDB0066346)

Exogenous

Food

Food (HMDB: HMDB0066346)

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: HMDB0066346)

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	10.55	ALOGPS
logP	24.99	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	63	ChemAxon
Refractivity	305.65 m³·mol⁻¹	ChemAxon
Polarizability	139 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]+	349.763	31661259
DarkChem	[M-H]-	318.055	31661259
DeepCCS	[M+H]+	348.194	30932474
DeepCCS	[M-H]-	345.798	30932474
DeepCCS	[M-2H]-	378.684	30932474
DeepCCS	[M+Na]+	354.107	30932474
AllCCS	[M+H]+	342.7	32859911
AllCCS	[M+H-H2O]+	342.7	32859911
AllCCS	[M+NH4]+	342.8	32859911
AllCCS	[M+Na]+	342.8	32859911
AllCCS	[M-H]-	333.3	32859911
AllCCS	[M+Na-2H]-	337.8	32859911
AllCCS	[M+HCOO]-	342.7	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(21:0/i-22:0/19:0) 10V, Positive-QTOF	splash10-00di-9000000000-69bd24ab47303770fe94	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Positive-QTOF	splash10-00di-9000000000-69bd24ab47303770fe94	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Positive-QTOF	splash10-0st9-3000009400-eac3d66163e03d9e9e31	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Negative-QTOF	splash10-004i-1059002000-df951c859fd172fb9634	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Negative-QTOF	splash10-004j-0079000000-6db64019d9504c190d82	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Negative-QTOF	splash10-056s-3079000000-5152d202680e8b43f005	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Positive-QTOF	splash10-00di-9000000000-86f13eebfcd113d0e408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Positive-QTOF	splash10-00di-9000000000-86f13eebfcd113d0e408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Positive-QTOF	splash10-0r29-3001009400-8904ab5b6337fc4ae25d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Positive-QTOF	splash10-0a4i-9000000000-c3905003dbbe1f31ea39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Positive-QTOF	splash10-0a4i-9000000000-c3905003dbbe1f31ea39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Positive-QTOF	splash10-0eo0-9009009900-1829088cb1c7f3186972	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Negative-QTOF	splash10-0udi-9037005100-264177960444770058f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Negative-QTOF	splash10-014r-0019001000-f80df6c4a99588da9323	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Negative-QTOF	splash10-05vt-1039001000-0e77a12f1227201c8760	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Positive-QTOF	splash10-0uk9-9113002010-aabb264f29a26e1093d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Positive-QTOF	splash10-05fr-9126001131-05db32a0d4ba99983460	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Positive-QTOF	splash10-05fr-3409000000-57c3e685cd2ded3424e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 10V, Positive-QTOF	splash10-004i-9000000000-2c00a32445aeeabcfadb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 20V, Positive-QTOF	splash10-004i-9000000000-2c00a32445aeeabcfadb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(21:0/i-22:0/19:0) 40V, Positive-QTOF	splash10-004i-9000000000-2c00a32445aeeabcfadb	2021-09-25	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(21:0/i-22:0/19:0)		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

FDB038370

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

Not Available

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(21:0/i-22:0/19:0) (HMDB0066346)

MOL for HMDB0066346 (TG(21:0/i-22:0/19:0))

3D MOL for HMDB0066346 (TG(21:0/i-22:0/19:0))

3D SDF for HMDB0066346 (TG(21:0/i-22:0/19:0))

3D-SDF for HMDB0066346 (TG(21:0/i-22:0/19:0))

PDB for HMDB0066346 (TG(21:0/i-22:0/19:0))

3D PDB for HMDB0066346 (TG(21:0/i-22:0/19:0))

SMILES for HMDB0066346 (TG(21:0/i-22:0/19:0))

INCHI for HMDB0066346 (TG(21:0/i-22:0/19:0))

Structure for HMDB0066346 (TG(21:0/i-22:0/19:0))

3D Structure for HMDB0066346 (TG(21:0/i-22:0/19:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters