MiMeDB: Showing metabocard for TG(18:1(9Z)/18:1(9Z)/22:0) (MMDBc0033375)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:59 UTC

Update Date

2024-04-30 20:06:43 UTC

Metabolite ID

MMDBc0033375

Metabolite Identification

Common Name

TG(18:1(9Z)/18:1(9Z)/22:0)

Description

TG(22:0/18:1(9Z)/18:1(9Z)) is a dioleic 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(22:0/18:1(9Z)/18:1(9Z)), in particular, consists of one chain of behenic acid at the C-1 position, one chain of oleic acid at the C-2 position and one chain of oleic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org)
TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.

Structure

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

TG(22:0/18:1(9Z)/18:1(9Z))
  Mrv1652303302021562D          

 68 67  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
    9.1468   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327   -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
   10.1812   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -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
    9.0089   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -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
 50  5  1  0  0  0  0
 31  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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  2  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
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  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
M  END

HMDB0046511
     RDKit          3D
TG(22:0/18:1(9Z)/18:1(9Z))
181180  0  0  0  0  0  0  0  0999 V2000
   -2.6641   -0.0705    6.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.0514    6.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.9787    6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.0282    5.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691    0.9403    5.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258    0.9570    4.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142    2.0533    3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253    2.2308    2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386    1.0900    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288    1.3124   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    2.5804   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144    2.9881   -1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    2.9991   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    3.6073   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.5814   -3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    2.1811   -3.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    2.1144   -4.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5813   -3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.3386   -3.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.1752   -1.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.3853   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    3.8039   -0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8197    4.3411    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    3.4432    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    2.9787    2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    3.4132    2.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.0346    2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.6107    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.2969    2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -0.0433    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -0.8894    2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -1.0135    3.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.6367    4.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -3.0507    4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -3.6868    5.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -5.0914    5.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -5.0976    3.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -6.4281    3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -7.4634    3.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -7.3750    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -6.3457    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -6.1986    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -5.1031    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -4.9176    2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -3.8516    2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639   -4.1958    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -3.0736    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    4.5209   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    4.9020   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    4.5779    0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    5.6583   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6617   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    4.2781   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    3.6071   -2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    2.2167   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.4408   -3.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.0490   -3.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.8486   -4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -1.9679   -4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -2.5369   -3.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -2.7658   -5.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -3.2741   -4.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -3.5893   -5.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -2.5005   -6.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -1.2597   -6.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.3222   -7.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.9860   -6.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.2688    6.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.8931    7.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.4345    5.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973    1.0737    8.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    1.9920    6.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

TG(22:0/18:1(9Z)/18:1(9Z))
  Mrv1652303302021562D          

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M  END
> <DATABASE_ID>
MMDBc0033375

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h26-27,32-33,58H,4-25,28-31,34-57H2,1-3H3/b32-26-,33-27-/t58-/m1/s1

> <INCHI_KEY>
MAWRDGRSFXIWKV-PVNZSUHJSA-N

> <FORMULA>
C61H114O6

> <MOLECULAR_WEIGHT>
943.5543

> <EXACT_MASS>
942.86154138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
127.87245145699467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
22.645991021

> <ALOGPS_LOGS>
-8.07

> <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>
289.5335

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0046511
     RDKit          3D
TG(22:0/18:1(9Z)/18:1(9Z))
181180  0  0  0  0  0  0  0  0999 V2000
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    0.2967   -1.4441   -5.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.1293   -7.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.8055   -8.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.4099   -6.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.8498   -6.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(22:0/18:1(9Z)/18:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-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      17.074  -9.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.741 -10.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.005 -15.203   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.672 -15.974   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.817 -13.133   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.484 -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   50                                                       
CONECT    6    2   31                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

COMPND    HMDB0046511
HETATM    1  C1  UNL     1      -2.664  -0.071   6.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.436   1.051   6.922  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.900   0.979   6.765  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.388   1.028   5.298  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.869   0.940   5.361  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.726   0.957   4.183  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.714   2.053   3.219  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.625   2.231   2.218  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.639   1.090   1.240  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.929   1.312  -0.028  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.252   2.580  -0.659  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.514   2.988  -1.851  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.025   2.999  -1.875  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.653   3.607  -3.228  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.215   3.581  -3.581  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.719   2.181  -3.795  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.293   2.114  -4.178  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.312   2.581  -3.200  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.617   3.339  -3.514  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.412   2.175  -1.914  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.311   2.385  -0.790  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.523   3.804  -0.306  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.820   4.341   0.052  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.488   3.443   0.883  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.121   2.979   2.131  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.048   3.413   2.601  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.971   2.035   2.836  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.991   0.611   2.588  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.843  -0.297   2.871  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.355  -0.043   2.082  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.554  -0.889   2.197  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.220  -1.013   3.489  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.522  -1.637   4.635  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.069  -3.051   4.309  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.322  -3.687   5.431  1.00  0.00           C  
HETATM   36  C32 UNL     1      -0.151  -5.091   5.144  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.042  -5.098   3.921  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.567  -6.428   3.564  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.598  -7.463   3.166  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.168  -7.375   1.935  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.141  -6.346   1.588  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.353  -6.199   2.438  1.00  0.00           C  
HETATM   43  C39 UNL     1       3.240  -5.103   1.860  1.00  0.00           C  
HETATM   44  C40 UNL     1       4.481  -4.918   2.699  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.390  -3.852   2.149  1.00  0.00           C  
HETATM   46  C42 UNL     1       5.864  -4.196   0.746  1.00  0.00           C  
HETATM   47  C43 UNL     1       6.780  -3.074   0.273  1.00  0.00           C  
HETATM   48  O5  UNL     1       1.254   4.521  -1.258  1.00  0.00           O  
HETATM   49  C44 UNL     1       2.535   4.902  -0.984  1.00  0.00           C  
HETATM   50  O6  UNL     1       3.002   4.578   0.156  1.00  0.00           O  
HETATM   51  C45 UNL     1       3.441   5.658  -1.896  1.00  0.00           C  
HETATM   52  C46 UNL     1       4.850   5.662  -1.327  1.00  0.00           C  
HETATM   53  C47 UNL     1       5.418   4.278  -1.228  1.00  0.00           C  
HETATM   54  C48 UNL     1       5.583   3.607  -2.601  1.00  0.00           C  
HETATM   55  C49 UNL     1       6.073   2.217  -2.385  1.00  0.00           C  
HETATM   56  C50 UNL     1       6.391   1.441  -3.643  1.00  0.00           C  
HETATM   57  C51 UNL     1       6.790   0.049  -3.134  1.00  0.00           C  
HETATM   58  C52 UNL     1       7.242  -0.849  -4.182  1.00  0.00           C  
HETATM   59  C53 UNL     1       6.667  -1.968  -4.518  1.00  0.00           C  
HETATM   60  C54 UNL     1       5.450  -2.537  -3.917  1.00  0.00           C  
HETATM   61  C55 UNL     1       4.435  -2.766  -5.042  1.00  0.00           C  
HETATM   62  C56 UNL     1       3.122  -3.274  -4.557  1.00  0.00           C  
HETATM   63  C57 UNL     1       2.194  -3.589  -5.682  1.00  0.00           C  
HETATM   64  C58 UNL     1       1.902  -2.501  -6.632  1.00  0.00           C  
HETATM   65  C59 UNL     1       1.279  -1.260  -6.095  1.00  0.00           C  
HETATM   66  C60 UNL     1       1.100  -0.322  -7.303  1.00  0.00           C  
HETATM   67  C61 UNL     1       0.483   0.986  -6.917  1.00  0.00           C  
HETATM   68  H1  UNL     1      -1.638   0.269   6.131  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.600  -0.893   7.062  1.00  0.00           H  
HETATM   70  H3  UNL     1      -3.103  -0.435   5.375  1.00  0.00           H  
HETATM   71  H4  UNL     1      -3.197   1.074   8.016  1.00  0.00           H  
HETATM   72  H5  UNL     1      -3.059   1.992   6.429  1.00  0.00           H  
HETATM   73  H6  UNL     1      -5.246  -0.004   7.184  1.00  0.00           H  
HETATM   74  H7  UNL     1      -5.392   1.769   7.333  1.00  0.00           H  
HETATM   75  H8  UNL     1      -5.100   2.019   4.877  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.956   0.185   4.755  1.00  0.00           H  
HETATM   77  H10 UNL     1      -7.059  -0.050   5.952  1.00  0.00           H  
HETATM   78  H11 UNL     1      -7.253   1.703   6.140  1.00  0.00           H  
HETATM   79  H12 UNL     1      -8.818   0.897   4.570  1.00  0.00           H  
HETATM   80  H13 UNL     1      -7.689  -0.063   3.635  1.00  0.00           H  
HETATM   81  H14 UNL     1      -7.746   3.043   3.789  1.00  0.00           H  
HETATM   82  H15 UNL     1      -8.682   2.095   2.611  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.771   3.184   1.715  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.633   2.241   2.718  1.00  0.00           H  
HETATM   85  H18 UNL     1      -6.406   0.107   1.611  1.00  0.00           H  
HETATM   86  H19 UNL     1      -6.915   0.416  -0.663  1.00  0.00           H  
HETATM   87  H20 UNL     1      -7.391   3.451   0.029  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.362   2.428  -1.014  1.00  0.00           H  
HETATM   89  H22 UNL     1      -6.836   2.405  -2.765  1.00  0.00           H  
HETATM   90  H23 UNL     1      -6.820   4.064  -2.116  1.00  0.00           H  
HETATM   91  H24 UNL     1      -4.651   1.956  -1.837  1.00  0.00           H  
HETATM   92  H25 UNL     1      -4.563   3.560  -1.057  1.00  0.00           H  
HETATM   93  H26 UNL     1      -5.297   3.139  -3.982  1.00  0.00           H  
HETATM   94  H27 UNL     1      -4.943   4.696  -3.126  1.00  0.00           H  
HETATM   95  H28 UNL     1      -2.984   4.174  -4.474  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.654   4.055  -2.747  1.00  0.00           H  
HETATM   97  H30 UNL     1      -3.301   1.738  -4.663  1.00  0.00           H  
HETATM   98  H31 UNL     1      -2.940   1.505  -2.939  1.00  0.00           H  
HETATM   99  H32 UNL     1      -1.053   1.020  -4.355  1.00  0.00           H  
HETATM  100  H33 UNL     1      -1.154   2.595  -5.182  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.320   1.910  -0.756  1.00  0.00           H  
HETATM  102  H35 UNL     1      -0.236   1.907   0.072  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.138   3.712   0.645  1.00  0.00           H  
HETATM  104  H37 UNL     1      -0.655   5.270   0.682  1.00  0.00           H  
HETATM  105  H38 UNL     1      -1.403   4.658  -0.821  1.00  0.00           H  
HETATM  106  H39 UNL     1      -3.044   2.442   2.708  1.00  0.00           H  
HETATM  107  H40 UNL     1      -1.796   2.190   3.951  1.00  0.00           H  
HETATM  108  H41 UNL     1      -2.896   0.162   3.138  1.00  0.00           H  
HETATM  109  H42 UNL     1      -2.303   0.365   1.505  1.00  0.00           H  
HETATM  110  H43 UNL     1      -0.692  -0.193   3.987  1.00  0.00           H  
HETATM  111  H44 UNL     1      -1.200  -1.374   2.788  1.00  0.00           H  
HETATM  112  H45 UNL     1       0.623   1.024   2.118  1.00  0.00           H  
HETATM  113  H46 UNL     1      -0.022  -0.145   0.971  1.00  0.00           H  
HETATM  114  H47 UNL     1       1.423  -1.890   1.670  1.00  0.00           H  
HETATM  115  H48 UNL     1       2.334  -0.402   1.497  1.00  0.00           H  
HETATM  116  H49 UNL     1       2.541   0.020   3.810  1.00  0.00           H  
HETATM  117  H50 UNL     1       3.193  -1.601   3.360  1.00  0.00           H  
HETATM  118  H51 UNL     1       2.362  -1.807   5.422  1.00  0.00           H  
HETATM  119  H52 UNL     1       0.782  -1.115   5.191  1.00  0.00           H  
HETATM  120  H53 UNL     1       0.480  -2.958   3.377  1.00  0.00           H  
HETATM  121  H54 UNL     1       1.961  -3.653   4.056  1.00  0.00           H  
HETATM  122  H55 UNL     1       0.935  -3.677   6.363  1.00  0.00           H  
HETATM  123  H56 UNL     1      -0.576  -3.071   5.683  1.00  0.00           H  
HETATM  124  H57 UNL     1      -0.839  -5.347   6.005  1.00  0.00           H  
HETATM  125  H58 UNL     1       0.703  -5.766   5.114  1.00  0.00           H  
HETATM  126  H59 UNL     1      -1.879  -4.384   4.161  1.00  0.00           H  
HETATM  127  H60 UNL     1      -0.521  -4.645   3.083  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.329  -6.812   4.302  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.230  -6.256   2.640  1.00  0.00           H  
HETATM  130  H63 UNL     1       0.082  -7.749   4.050  1.00  0.00           H  
HETATM  131  H64 UNL     1      -1.212  -8.438   3.091  1.00  0.00           H  
HETATM  132  H65 UNL     1      -0.603  -7.380   1.079  1.00  0.00           H  
HETATM  133  H66 UNL     1       0.713  -8.379   1.823  1.00  0.00           H  
HETATM  134  H67 UNL     1       1.574  -6.683   0.559  1.00  0.00           H  
HETATM  135  H68 UNL     1       0.740  -5.339   1.303  1.00  0.00           H  
HETATM  136  H69 UNL     1       2.214  -5.997   3.487  1.00  0.00           H  
HETATM  137  H70 UNL     1       2.988  -7.135   2.384  1.00  0.00           H  
HETATM  138  H71 UNL     1       2.690  -4.151   1.826  1.00  0.00           H  
HETATM  139  H72 UNL     1       3.572  -5.416   0.837  1.00  0.00           H  
HETATM  140  H73 UNL     1       5.045  -5.869   2.737  1.00  0.00           H  
HETATM  141  H74 UNL     1       4.154  -4.580   3.709  1.00  0.00           H  
HETATM  142  H75 UNL     1       6.309  -3.745   2.764  1.00  0.00           H  
HETATM  143  H76 UNL     1       4.895  -2.871   2.094  1.00  0.00           H  
HETATM  144  H77 UNL     1       6.448  -5.132   0.797  1.00  0.00           H  
HETATM  145  H78 UNL     1       5.062  -4.302   0.016  1.00  0.00           H  
HETATM  146  H79 UNL     1       7.090  -2.422   1.138  1.00  0.00           H  
HETATM  147  H80 UNL     1       7.709  -3.522  -0.144  1.00  0.00           H  
HETATM  148  H81 UNL     1       6.332  -2.449  -0.495  1.00  0.00           H  
HETATM  149  H82 UNL     1       3.417   5.275  -2.913  1.00  0.00           H  
HETATM  150  H83 UNL     1       3.106   6.714  -1.932  1.00  0.00           H  
HETATM  151  H84 UNL     1       5.478   6.275  -1.969  1.00  0.00           H  
HETATM  152  H85 UNL     1       4.814   6.083  -0.311  1.00  0.00           H  
HETATM  153  H86 UNL     1       4.956   3.625  -0.502  1.00  0.00           H  
HETATM  154  H87 UNL     1       6.487   4.410  -0.877  1.00  0.00           H  
HETATM  155  H88 UNL     1       4.541   3.591  -3.035  1.00  0.00           H  
HETATM  156  H89 UNL     1       6.221   4.203  -3.250  1.00  0.00           H  
HETATM  157  H90 UNL     1       5.272   1.623  -1.873  1.00  0.00           H  
HETATM  158  H91 UNL     1       6.981   2.260  -1.727  1.00  0.00           H  
HETATM  159  H92 UNL     1       5.536   1.393  -4.312  1.00  0.00           H  
HETATM  160  H93 UNL     1       7.296   1.899  -4.084  1.00  0.00           H  
HETATM  161  H94 UNL     1       7.588   0.184  -2.327  1.00  0.00           H  
HETATM  162  H95 UNL     1       5.952  -0.409  -2.575  1.00  0.00           H  
HETATM  163  H96 UNL     1       8.156  -0.535  -4.730  1.00  0.00           H  
HETATM  164  H97 UNL     1       7.136  -2.538  -5.331  1.00  0.00           H  
HETATM  165  H98 UNL     1       5.730  -3.581  -3.580  1.00  0.00           H  
HETATM  166  H99 UNL     1       5.020  -2.046  -3.065  1.00  0.00           H  
HETATM  167  HA0 UNL     1       4.307  -1.822  -5.616  1.00  0.00           H  
HETATM  168  HA1 UNL     1       4.839  -3.491  -5.798  1.00  0.00           H  
HETATM  169  HA2 UNL     1       2.619  -2.501  -3.930  1.00  0.00           H  
HETATM  170  HA3 UNL     1       3.230  -4.168  -3.927  1.00  0.00           H  
HETATM  171  HA4 UNL     1       1.205  -3.925  -5.237  1.00  0.00           H  
HETATM  172  HA5 UNL     1       2.556  -4.524  -6.207  1.00  0.00           H  
HETATM  173  HA6 UNL     1       2.873  -2.209  -7.115  1.00  0.00           H  
HETATM  174  HA7 UNL     1       1.217  -2.878  -7.441  1.00  0.00           H  
HETATM  175  HA8 UNL     1       1.920  -0.748  -5.359  1.00  0.00           H  
HETATM  176  HA9 UNL     1       0.297  -1.444  -5.657  1.00  0.00           H  
HETATM  177  HB0 UNL     1       2.081  -0.129  -7.796  1.00  0.00           H  
HETATM  178  HB1 UNL     1       0.393  -0.806  -8.037  1.00  0.00           H  
HETATM  179  HB2 UNL     1       0.997   1.410  -6.016  1.00  0.00           H  
HETATM  180  HB3 UNL     1      -0.593   0.850  -6.697  1.00  0.00           H  
HETATM  181  HB4 UNL     1       0.565   1.739  -7.729  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  101  102
CONECT   22   23   48  103
CONECT   23   24  104  105
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28  106  107
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31  112  113
CONECT   31   32  114  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35  120  121
CONECT   35   36  122  123
CONECT   36   37  124  125
CONECT   37   38  126  127
CONECT   38   39  128  129
CONECT   39   40  130  131
CONECT   40   41  132  133
CONECT   41   42  134  135
CONECT   42   43  136  137
CONECT   43   44  138  139
CONECT   44   45  140  141
CONECT   45   46  142  143
CONECT   46   47  144  145
CONECT   47  146  147  148
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  149  150
CONECT   52   53  151  152
CONECT   53   54  153  154
CONECT   54   55  155  156
CONECT   55   56  157  158
CONECT   56   57  159  160
CONECT   57   58  161  162
CONECT   58   59   59  163
CONECT   59   60  164
CONECT   60   61  165  166
CONECT   61   62  167  168
CONECT   62   63  169  170
CONECT   63   64  171  172
CONECT   64   65  173  174
CONECT   65   66  175  176
CONECT   66   67  177  178
CONECT   67  179  180  181
END

HMDB0046511
     RDKit          3D
TG(22:0/18:1(9Z)/18:1(9Z))
181180  0  0  0  0  0  0  0  0999 V2000
   -2.6641   -0.0705    6.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.0514    6.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.9787    6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880    1.0282    5.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691    0.9403    5.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258    0.9570    4.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142    2.0533    3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Tracylglycerol(58:2)	HMDB
TAG(58:2)	HMDB
Triacylglycerol	HMDB
Tracylglycerol(22:0/18:1/18:1)	HMDB
TG(22:0/18:1/18:1)	HMDB
Triglyceride	HMDB
TAG(22:0/18:1/18:1)	HMDB
TG(58:2)	HMDB
1-Docosanoyl-2-(9Z-octadecenoyl)-3-(9Z-octadecenoyl)-glycerol	HMDB
1-Behenoyl-2-oleoyl-3-oleoyl-glycerol	HMDB
TG(22:0/18:1(9Z)/18:1(9Z))	Lipid Annotator

Molecular Formula

C₆₁H₁₁₄O₆

Average Mass

943.5543

Monoisotopic Mass

942.86154138

IUPAC Name

(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl docosanoate

Traditional Name

(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl docosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h26-27,32-33,58H,4-25,28-31,34-57H2,1-3H3/b32-26-,33-27-/t58-/m1/s1

InChI Key

MAWRDGRSFXIWKV-PVNZSUHJSA-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 (LMGL03010898 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.1e-06 g/L	ALOGPS
logP	10.76	ALOGPS
logP	22.65	ChemAxon
logS	-8.1	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	58	ChemAxon
Refractivity	289.53 m³·mol⁻¹	ChemAxon
Polarizability	127.87 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

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037471	TG(18:1(9Z)/18:1(9Z)/22:0)	(9Z)-octadecenoic acid	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880

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

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0046511

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7823809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25240383

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for TG(18:1(9Z)/18:1(9Z)/22:0) (MMDBc0033375)

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