MiMeDB: Showing metabocard for TG(16:1(9Z)/16:1(9Z)/20:0) (MMDBc0033360)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:24 UTC

Update Date

2024-04-30 20:05:45 UTC

Metabolite ID

MMDBc0033360

Metabolite Identification

Common Name

TG(16:1(9Z)/16:1(9Z)/20:0)

Description

TG(16:1(9Z)/16:1(9Z)/20:0) is a dipalmitoleic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(16:1(9Z)/16:1(9Z)/20:0), in particular, consists of one chain of palmitoleic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of arachidic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)

Structure

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

TG(20:0/16:1(9Z)/16:1(9Z))
  Mrv1652304202021472D          

 62 61  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4659   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0077   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2936   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 46  5  1  0  0  0  0
 29  6  1  0  0  0  0
  4  8  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
 29 30  2  0  0  0  0
 29 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  2  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
 46 47  2  0  0  0  0
 46 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  2  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
M  END

HMDB0045689
     RDKit          3D
TG(20:0/16:1(9Z)/16:1(9Z))
163162  0  0  0  0  0  0  0  0999 V2000
    7.3550   -3.5180   -6.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -2.2255   -6.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -1.1293   -5.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -1.3129   -4.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4504   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -2.3486   -3.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -3.4587   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -4.3722   -2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -4.4055   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -4.2878   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.4272   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -5.2124   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -6.3109    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -6.2842    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -6.3933    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -5.4317   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -5.6003   -1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -4.2295    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -3.2843   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -2.7388   -1.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3054   -1.8663   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.6786    0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.1019    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.8518    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -2.7446    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.7447    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -2.2718    4.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -3.1786    4.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.4411    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.2004    4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -0.4599    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.8117    4.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    1.4955    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    2.7906    3.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    3.7494    4.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    5.0775    4.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    5.8318    3.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    6.3224    2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    7.3365    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    7.0477    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    5.9533    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    5.7376    2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    7.0185    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -1.8865   -2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -2.1139   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -3.0715   -3.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.4033   -5.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -0.0063   -5.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0301   -4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    1.3259   -5.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.3391   -4.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.2712   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    2.5984   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.5486   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    2.7592   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    3.0734   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    2.2821   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    2.1947    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.6093    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    1.6444    3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    1.0562    4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -3.4205   -4.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -4.3383   -6.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569   -3.8511   -6.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.4461   -7.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -1.9071   -7.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -0.8249   -5.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1970   -6.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -0.3319   -4.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -1.3996   -5.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -3.4250   -4.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -2.4473   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -2.2531   -3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -1.4003   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -3.5147   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -5.1378   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -5.3659   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -3.5721   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -4.1340   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -3.3656   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -6.3689   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.4496   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -5.0655   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -4.2745    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -7.3243   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -6.2525    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -7.1637    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -5.4089    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -7.4199    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -6.5374    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -2.4829   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -3.7419   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

TG(20:0/16:1(9Z)/16:1(9Z))
  Mrv1652304202021472D          

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M  END
> <DATABASE_ID>
MMDBc0033360

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20-,24-21-/t52-/m1/s1

> <INCHI_KEY>
KKJVTOLWRSMFEP-RLVGKUCASA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
115.12229608180196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0045689
     RDKit          3D
TG(20:0/16:1(9Z)/16:1(9Z))
163162  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(20:0/16:1(9Z)/16:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   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      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -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      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.740  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.407 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   46                                                       
CONECT    6    2   29                                                       
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                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

COMPND    HMDB0045689
HETATM    1  C1  UNL     1       7.355  -3.518  -6.023  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.988  -2.225  -6.671  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.622  -1.129  -5.738  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.429  -1.313  -4.900  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.376  -2.450  -3.952  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.043  -2.349  -3.154  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.942  -3.459  -2.199  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.987  -4.372  -2.165  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.852  -4.405  -3.106  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.553  -4.288  -2.303  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.405  -5.427  -1.335  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.924  -5.212  -0.598  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.149  -6.311   0.382  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.371  -6.284   1.193  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.706  -6.393   0.595  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.198  -5.432  -0.353  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.139  -5.600  -1.597  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.784  -4.229   0.089  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.254  -3.284  -0.887  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.081  -2.739  -1.606  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.305  -1.866  -0.615  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.881  -2.679   0.478  1.00  0.00           O  
HETATM   23  C20 UNL     1      -2.144  -2.102   1.487  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.888  -0.852   1.367  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.610  -2.745   2.695  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.046  -1.745   3.652  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.433  -2.272   4.893  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.755  -3.179   4.608  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.794  -2.441   3.792  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.291  -1.200   4.494  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.291  -0.460   3.629  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.790   0.812   4.299  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.740   1.496   3.352  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.301   2.791   3.877  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.167   3.749   4.182  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.664   5.077   4.664  1.00  0.00           C  
HETATM   37  C33 UNL     1       5.504   5.832   3.726  1.00  0.00           C  
HETATM   38  C34 UNL     1       5.027   6.322   2.436  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.964   7.336   2.350  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.598   7.048   2.814  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.874   5.953   2.055  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.506   5.738   2.660  1.00  0.00           C  
HETATM   43  C39 UNL     1      -0.324   7.018   2.588  1.00  0.00           C  
HETATM   44  O5  UNL     1      -4.488  -1.886  -2.697  1.00  0.00           O  
HETATM   45  C40 UNL     1      -3.900  -2.114  -3.906  1.00  0.00           C  
HETATM   46  O6  UNL     1      -3.036  -3.072  -3.960  1.00  0.00           O  
HETATM   47  C41 UNL     1      -4.128  -1.403  -5.136  1.00  0.00           C  
HETATM   48  C42 UNL     1      -3.519  -0.006  -5.203  1.00  0.00           C  
HETATM   49  C43 UNL     1      -2.077  -0.030  -4.816  1.00  0.00           C  
HETATM   50  C44 UNL     1      -1.450   1.326  -5.036  1.00  0.00           C  
HETATM   51  C45 UNL     1      -0.039   1.339  -4.466  1.00  0.00           C  
HETATM   52  C46 UNL     1      -0.042   1.271  -2.939  1.00  0.00           C  
HETATM   53  C47 UNL     1      -0.640   2.598  -2.413  1.00  0.00           C  
HETATM   54  C48 UNL     1      -0.710   2.549  -0.955  1.00  0.00           C  
HETATM   55  C49 UNL     1      -1.803   2.759  -0.191  1.00  0.00           C  
HETATM   56  C50 UNL     1      -3.067   3.073  -0.792  1.00  0.00           C  
HETATM   57  C51 UNL     1      -4.285   2.282  -0.591  1.00  0.00           C  
HETATM   58  C52 UNL     1      -4.959   2.195   0.705  1.00  0.00           C  
HETATM   59  C53 UNL     1      -4.230   1.609   1.858  1.00  0.00           C  
HETATM   60  C54 UNL     1      -5.166   1.644   3.080  1.00  0.00           C  
HETATM   61  C55 UNL     1      -4.419   1.056   4.245  1.00  0.00           C  
HETATM   62  H1  UNL     1       7.571  -3.421  -4.962  1.00  0.00           H  
HETATM   63  H2  UNL     1       6.617  -4.338  -6.181  1.00  0.00           H  
HETATM   64  H3  UNL     1       8.357  -3.851  -6.469  1.00  0.00           H  
HETATM   65  H4  UNL     1       6.131  -2.446  -7.391  1.00  0.00           H  
HETATM   66  H5  UNL     1       7.850  -1.907  -7.335  1.00  0.00           H  
HETATM   67  H6  UNL     1       7.522  -0.825  -5.102  1.00  0.00           H  
HETATM   68  H7  UNL     1       6.452  -0.197  -6.376  1.00  0.00           H  
HETATM   69  H8  UNL     1       5.177  -0.332  -4.376  1.00  0.00           H  
HETATM   70  H9  UNL     1       4.545  -1.400  -5.620  1.00  0.00           H  
HETATM   71  H10 UNL     1       5.303  -3.425  -4.501  1.00  0.00           H  
HETATM   72  H11 UNL     1       6.212  -2.447  -3.255  1.00  0.00           H  
HETATM   73  H12 UNL     1       3.261  -2.253  -3.894  1.00  0.00           H  
HETATM   74  H13 UNL     1       4.108  -1.400  -2.548  1.00  0.00           H  
HETATM   75  H14 UNL     1       4.752  -3.515  -1.448  1.00  0.00           H  
HETATM   76  H15 UNL     1       3.077  -5.138  -1.369  1.00  0.00           H  
HETATM   77  H16 UNL     1       1.807  -5.366  -3.679  1.00  0.00           H  
HETATM   78  H17 UNL     1       1.843  -3.572  -3.806  1.00  0.00           H  
HETATM   79  H18 UNL     1      -0.331  -4.134  -2.934  1.00  0.00           H  
HETATM   80  H19 UNL     1       0.680  -3.366  -1.693  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.350  -6.369  -1.878  1.00  0.00           H  
HETATM   82  H21 UNL     1       1.223  -5.450  -0.589  1.00  0.00           H  
HETATM   83  H22 UNL     1      -1.663  -5.065  -1.368  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.747  -4.274   0.001  1.00  0.00           H  
HETATM   85  H24 UNL     1      -0.958  -7.324  -0.091  1.00  0.00           H  
HETATM   86  H25 UNL     1      -0.276  -6.252   1.120  1.00  0.00           H  
HETATM   87  H26 UNL     1      -2.291  -7.164   1.929  1.00  0.00           H  
HETATM   88  H27 UNL     1      -2.285  -5.409   1.900  1.00  0.00           H  
HETATM   89  H28 UNL     1      -3.829  -7.420   0.084  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.433  -6.537   1.473  1.00  0.00           H  
HETATM   91  H30 UNL     1      -5.738  -2.483  -0.279  1.00  0.00           H  
HETATM   92  H31 UNL     1      -6.026  -3.742  -1.526  1.00  0.00           H  
HETATM   93  H32 UNL     1      -3.388  -3.512  -1.929  1.00  0.00           H  
HETATM   94  H33 UNL     1      -2.409  -1.412  -1.073  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.925  -1.056  -0.201  1.00  0.00           H  
HETATM   96  H35 UNL     1      -2.430  -3.306   3.185  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.825  -3.500   2.458  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.291  -1.093   3.122  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.833  -0.999   3.968  1.00  0.00           H  
HETATM  100  H39 UNL     1      -0.146  -1.464   5.560  1.00  0.00           H  
HETATM  101  H40 UNL     1      -1.161  -2.901   5.457  1.00  0.00           H  
HETATM  102  H41 UNL     1       0.393  -4.073   4.111  1.00  0.00           H  
HETATM  103  H42 UNL     1       1.196  -3.452   5.578  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.623  -3.165   3.616  1.00  0.00           H  
HETATM  105  H44 UNL     1       1.392  -2.181   2.778  1.00  0.00           H  
HETATM  106  H45 UNL     1       2.763  -1.426   5.457  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.427  -0.548   4.692  1.00  0.00           H  
HETATM  108  H47 UNL     1       2.866  -0.248   2.633  1.00  0.00           H  
HETATM  109  H48 UNL     1       4.185  -1.110   3.457  1.00  0.00           H  
HETATM  110  H49 UNL     1       2.904   1.487   4.440  1.00  0.00           H  
HETATM  111  H50 UNL     1       4.216   0.618   5.284  1.00  0.00           H  
HETATM  112  H51 UNL     1       4.140   1.731   2.425  1.00  0.00           H  
HETATM  113  H52 UNL     1       5.549   0.812   3.022  1.00  0.00           H  
HETATM  114  H53 UNL     1       6.065   3.220   3.205  1.00  0.00           H  
HETATM  115  H54 UNL     1       5.854   2.521   4.821  1.00  0.00           H  
HETATM  116  H55 UNL     1       3.466   3.729   3.375  1.00  0.00           H  
HETATM  117  H56 UNL     1       3.638   3.288   5.071  1.00  0.00           H  
HETATM  118  H57 UNL     1       5.325   4.844   5.565  1.00  0.00           H  
HETATM  119  H58 UNL     1       3.848   5.650   5.088  1.00  0.00           H  
HETATM  120  H59 UNL     1       6.492   5.308   3.539  1.00  0.00           H  
HETATM  121  H60 UNL     1       5.861   6.760   4.309  1.00  0.00           H  
HETATM  122  H61 UNL     1       4.824   5.430   1.774  1.00  0.00           H  
HETATM  123  H62 UNL     1       5.936   6.782   1.908  1.00  0.00           H  
HETATM  124  H63 UNL     1       4.269   8.311   2.851  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.849   7.697   1.264  1.00  0.00           H  
HETATM  126  H65 UNL     1       1.990   8.000   2.565  1.00  0.00           H  
HETATM  127  H66 UNL     1       2.423   6.928   3.882  1.00  0.00           H  
HETATM  128  H67 UNL     1       1.661   6.357   1.008  1.00  0.00           H  
HETATM  129  H68 UNL     1       2.410   5.040   1.893  1.00  0.00           H  
HETATM  130  H69 UNL     1       0.631   5.547   3.754  1.00  0.00           H  
HETATM  131  H70 UNL     1      -0.027   4.879   2.250  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.082   7.797   3.234  1.00  0.00           H  
HETATM  133  H72 UNL     1      -1.382   6.764   2.833  1.00  0.00           H  
HETATM  134  H73 UNL     1      -0.275   7.327   1.516  1.00  0.00           H  
HETATM  135  H74 UNL     1      -3.799  -2.016  -6.008  1.00  0.00           H  
HETATM  136  H75 UNL     1      -5.230  -1.218  -5.350  1.00  0.00           H  
HETATM  137  H76 UNL     1      -4.100   0.726  -4.614  1.00  0.00           H  
HETATM  138  H77 UNL     1      -3.578   0.306  -6.266  1.00  0.00           H  
HETATM  139  H78 UNL     1      -1.897  -0.334  -3.783  1.00  0.00           H  
HETATM  140  H79 UNL     1      -1.515  -0.776  -5.464  1.00  0.00           H  
HETATM  141  H80 UNL     1      -2.102   2.115  -4.702  1.00  0.00           H  
HETATM  142  H81 UNL     1      -1.284   1.494  -6.150  1.00  0.00           H  
HETATM  143  H82 UNL     1       0.462   2.241  -4.822  1.00  0.00           H  
HETATM  144  H83 UNL     1       0.484   0.459  -4.885  1.00  0.00           H  
HETATM  145  H84 UNL     1       1.025   1.303  -2.637  1.00  0.00           H  
HETATM  146  H85 UNL     1      -0.630   0.474  -2.517  1.00  0.00           H  
HETATM  147  H86 UNL     1       0.042   3.438  -2.750  1.00  0.00           H  
HETATM  148  H87 UNL     1      -1.556   2.725  -2.969  1.00  0.00           H  
HETATM  149  H88 UNL     1       0.253   2.309  -0.448  1.00  0.00           H  
HETATM  150  H89 UNL     1      -1.579   2.678   0.872  1.00  0.00           H  
HETATM  151  H90 UNL     1      -2.944   3.189  -1.914  1.00  0.00           H  
HETATM  152  H91 UNL     1      -3.274   4.185  -0.509  1.00  0.00           H  
HETATM  153  H92 UNL     1      -4.125   1.217  -0.952  1.00  0.00           H  
HETATM  154  H93 UNL     1      -5.036   2.658  -1.377  1.00  0.00           H  
HETATM  155  H94 UNL     1      -5.499   3.147   0.991  1.00  0.00           H  
HETATM  156  H95 UNL     1      -5.854   1.489   0.543  1.00  0.00           H  
HETATM  157  H96 UNL     1      -4.138   0.499   1.646  1.00  0.00           H  
HETATM  158  H97 UNL     1      -3.258   1.997   2.109  1.00  0.00           H  
HETATM  159  H98 UNL     1      -6.020   0.987   2.839  1.00  0.00           H  
HETATM  160  H99 UNL     1      -5.545   2.653   3.271  1.00  0.00           H  
HETATM  161  HA0 UNL     1      -3.627   1.802   4.508  1.00  0.00           H  
HETATM  162  HA1 UNL     1      -3.944   0.103   4.024  1.00  0.00           H  
HETATM  163  HA2 UNL     1      -5.044   0.940   5.143  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    8   75
CONECT    8    9   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   91   92
CONECT   20   21   44   93
CONECT   21   22   94   95
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   96   97
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43  132  133  134
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53  145  146
CONECT   53   54  147  148
CONECT   54   55   55  149
CONECT   55   56  150
CONECT   56   57  151  152
CONECT   57   58  153  154
CONECT   58   59  155  156
CONECT   59   60  157  158
CONECT   60   61  159  160
CONECT   61  161  162  163
END

HMDB0045689
     RDKit          3D
TG(20:0/16:1(9Z)/16:1(9Z))
163162  0  0  0  0  0  0  0  0999 V2000
    7.3550   -3.5180   -6.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -2.2255   -6.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -1.1293   -5.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -1.3129   -4.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4504   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -2.3486   -3.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -3.4587   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -4.3722   -2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -4.4055   -3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -4.2878   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.4272   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -5.2124   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -6.3109    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -6.2842    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -6.3933    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -5.4317   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -5.6003   -1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -4.2295    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -3.2843   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -2.7388   -1.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3054   -1.8663   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.6786    0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.1019    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.8518    1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -2.7446    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.7447    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -2.2718    4.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -3.1786    4.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.4411    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.2004    4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -0.4599    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.8117    4.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    1.4955    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    2.7906    3.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    3.7494    4.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    5.0775    4.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    5.8318    3.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    6.3224    2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    7.3365    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    7.0477    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    5.9533    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    5.7376    2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    7.0185    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -1.8865   -2.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -2.1139   -3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -3.0715   -3.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.4033   -5.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -0.0063   -5.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0301   -4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    1.3259   -5.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.3391   -4.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.2712   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    2.5984   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.5486   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    2.7592   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    3.0734   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    2.2821   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    2.1947    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.6093    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    1.6444    3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    1.0562    4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -3.4205   -4.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -4.3383   -6.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569   -3.8511   -6.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.4461   -7.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -1.9071   -7.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -0.8249   -5.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1970   -6.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -0.3319   -4.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -1.3996   -5.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -3.4250   -4.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -2.4473   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -2.2531   -3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -1.4003   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -3.5147   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -5.1378   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -5.3659   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -3.5721   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -4.1340   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -3.3656   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -6.3689   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.4496   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -5.0655   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -4.2745    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -7.3243   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -6.2525    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -7.1637    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -5.4089    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -7.4199    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -6.5374    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -2.4829   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -3.7419   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -3.5121   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.4123   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.0559   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -3.3060    3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.4998    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.0926    3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -0.9993    3.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4636    5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -2.9013    5.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -4.0726    4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0443    0.9398    5.1435 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(52:2)	HMDB
TAG(52:2)	HMDB
Triglyceride	HMDB
Tracylglycerol(20:0/16:1/16:1)	HMDB
1-Arachidonyl-2-palmitoleoyl-3-palmitoleoyl-glycerol	HMDB
TG(52:2)	HMDB
TG(20:0/16:1/16:1)	HMDB
1-Eicosanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerol	HMDB
TAG(20:0/16:1/16:1)	HMDB
TG(20:0/16:1(9Z)/16:1(9Z))	Lipid Annotator

Molecular Formula

C₅₅H₁₀₂O₆

Average Mass

859.3948

Monoisotopic Mass

858.767640996

IUPAC Name

(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate

Traditional Name

(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20-,24-21-/t52-/m1/s1

InChI Key

KKJVTOLWRSMFEP-RLVGKUCASA-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

Triacylglycerols (LMGL03010113 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.6e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	19.98	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	261.93 m³·mol⁻¹	ChemAxon
Polarizability	115.12 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	splash10-004i-0000000090-2cd5fc1386d560f964fa	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-0000099070-a1d05060075d4b47dc41	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-5230015490-cfe30d512139167ff666	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9140012820-83af08e55a3ca6d526c2	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007c-3490001000-eeb1fce7b7fcc2c4e483	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0j4i-0090099090-911d80dde7b28f49cad2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0073034090-35afe15766a3811f7c57	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003u-0094001000-cf040887477c4d652cb7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r2c-1094000000-dc02402b8101258c4a60	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-0030099070-b02faca68dda42a059cc	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

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

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	139.5	10.0			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299

External Links

HMDB ID

HMDB0045689

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

9544078

PDB ID

Not Available

ChEBI ID

90054

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for TG(16:1(9Z)/16:1(9Z)/20:0) (MMDBc0033360)

MOL for #<Metabolite:0x00007fdb065d9b50>

3D MOL for #<Metabolite:0x00007fdb065d9b50>

3D SDF for #<Metabolite:0x00007fdb065d9b50>

3D-SDF for #<Metabolite:0x00007fdb065d9b50>

PDB for #<Metabolite:0x00007fdb065d9b50>

3D PDB for #<Metabolite:0x00007fdb065d9b50>

SMILES for #<Metabolite:0x00007fdb065d9b50>

INCHI for #<Metabolite:0x00007fdb065d9b50>

Structure for #<Metabolite:0x00007fdb065d9b50>

3D Structure for #<Metabolite:0x00007fdb065d9b50>