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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:01 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031110

Secondary Accession Numbers

HMDB31110

Metabolite Identification

Common Name

Glycerol tritridecanoate

Description

Glycerol tritridecanoate is a probable constituent of fats. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) 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 tri-esters 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(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid 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


  Mrv0541 05061305432D          

 48 47  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 37  1  0  0  0  0
 46 40  1  0  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
 48 42  1  0  0  0  0
M  END

HMDB0031110
     RDKit          3D
Glycerol tritridecanoate
128127  0  0  0  0  0  0  0  0999 V2000
   -0.7294    2.4951   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    2.1678   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.0325   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.2556   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.6953   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.0120   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.8908   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.0514   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -3.7457   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -4.4834   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -5.1362    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.1013    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.1845    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.5672    2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.9585    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.1952    3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.1484    3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.9039    4.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.2960    4.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.5492    4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.6789    4.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.1285    4.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.2254    4.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -1.0359    4.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.9759    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.2620    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.2741    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.4196    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    0.4200   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492   -0.9646   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -1.7982   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2137   -1.2333   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5720   -1.1025   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.8514    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1703    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    0.8136    2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    1.8945    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    3.3224    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    3.5019    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    2.8483    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.3790   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    2.6862   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.1624   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    2.9075   -3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    1.4699   -3.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    1.1186   -4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.6675   -4.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.1400   -4.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.5031   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.7861   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    2.5790   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9973   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.0677   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.8847   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    1.2929   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.0150   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.0774   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.0572   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -0.9214   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.8093   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -2.1490   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.6224   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.9496   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -3.8337   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.7943   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -4.5217   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.0665   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -4.0157    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -5.3812   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -5.7800    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -5.7617    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.6326    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -4.6824    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.1582    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.8062    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.0289    4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.3486    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    1.8350    5.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.4827    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    2.0574    5.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.8073    5.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.0527    6.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -1.5333    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -1.7684    4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.5889    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.0379    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.8333    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    0.7525    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.3270    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.1880    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844   -0.0414    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    1.4691    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    1.0735   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    0.8732   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.8465   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -1.4917   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282   -1.8579    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -2.8119   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385   -1.9532   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3472   -0.2714   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305432D          

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M  END
> <DATABASE_ID>
HMDB0031110

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

> <INCHI_KEY>
UDXANBFMQUOKTQ-UHFFFAOYSA-N

> <FORMULA>
C42H80O6

> <MOLECULAR_WEIGHT>
681.081

> <EXACT_MASS>
680.595490292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07476428011188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
14.92302969933333

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
199.88130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031110
     RDKit          3D
Glycerol tritridecanoate
128127  0  0  0  0  0  0  0  0999 V2000
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   -2.5949    3.0677   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.8847   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    1.2929   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.0150   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.0774   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.0572   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -0.9214   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.8093   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -2.1490   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9551   -1.1582    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.8062    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.0289    4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.3486    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    1.8350    5.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.4827    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    2.0574    5.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.8073    5.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.0527    6.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -1.5333    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -1.7684    4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.5889    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -2.0379    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.8333    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    0.7525    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.3270    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.1880    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844   -0.0414    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    1.4691    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    1.0735   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    0.8732   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.8465   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -1.4917   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282   -1.8579    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -2.8119   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385   -1.9532   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3472   -0.2714   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4203   -2.1128   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532   -0.4079   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6083   -0.7858   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.3374    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    1.9029    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    3.8436    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    3.7989   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.1240    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    4.5819    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    1.7531    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083    3.0594    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    4.4616   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    3.3259   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    2.8956   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    1.6022   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    4.2577   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1319    2.7122   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    3.2822   -4.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    3.5626   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.9330   -3.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    1.0393   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.2858   -5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0119   -4.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.3858   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.1214   -4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    3.6464   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    3.6128   -4.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    3.4100   -4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.144  -5.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.811  -4.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.811  -3.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.477  -2.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.477  -0.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.143  -0.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.143   1.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.809   2.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.809   3.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.476   4.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.476   6.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.142   6.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.142   8.359   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.809  12.979   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.193  12.979   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.476   9.129   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.476  10.669   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.859  10.669   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.192   9.129   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   40                                                       
CONECT   35   32   41                                                       
CONECT   36   33   42                                                       
CONECT   37   39   46                                                       
CONECT   38   39   47                                                       
CONECT   39   37   38   48                                                  
CONECT   40   34   43   46                                                  
CONECT   41   35   44   47                                                  
CONECT   42   36   45   48                                                  
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   37   40                                                       
CONECT   47   38   41                                                       
CONECT   48   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0031110
HETATM    1  C1  UNL     1      -0.729   2.495  -2.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.945   2.168  -1.804  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.751   1.033  -2.355  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.950  -0.256  -2.441  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.450  -0.695  -1.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.653  -2.012  -1.197  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.516  -1.891  -2.081  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.381  -3.051  -2.318  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.113  -3.746  -1.265  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.382  -4.483  -0.225  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.378  -5.136   0.755  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.210  -4.101   1.442  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.392  -3.184   2.271  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.222  -3.567   2.572  1.00  0.00           O  
HETATM   15  O2  UNL     1       2.790  -1.959   2.739  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.861  -1.195   3.561  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.410   0.148   3.850  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.694   0.904   4.877  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.397   1.296   4.746  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.735   0.549   4.792  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.664  -0.679   4.990  1.00  0.00           O  
HETATM   22  C18 UNL     1      -2.075   1.128   4.623  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.192   0.225   4.976  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.362  -1.036   4.249  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.638  -0.976   2.783  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.927  -0.262   2.455  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.129  -0.274   0.958  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.441   0.420   0.612  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.691   0.420  -0.871  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.749  -0.965  -1.442  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.832  -1.798  -0.829  1.00  0.00           C  
HETATM   32  C28 UNL     1      -9.214  -1.233  -1.013  1.00  0.00           C  
HETATM   33  C29 UNL     1      -9.572  -1.102  -2.474  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.568   0.851   2.618  1.00  0.00           O  
HETATM   35  C30 UNL     1       3.785   1.170   2.081  1.00  0.00           C  
HETATM   36  O6  UNL     1       4.809   0.814   2.732  1.00  0.00           O  
HETATM   37  C31 UNL     1       3.887   1.895   0.805  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.308   3.322   0.956  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.654   3.502   1.607  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.776   2.848   0.865  1.00  0.00           C  
HETATM   41  C35 UNL     1       6.921   3.379  -0.546  1.00  0.00           C  
HETATM   42  C36 UNL     1       8.070   2.686  -1.246  1.00  0.00           C  
HETATM   43  C37 UNL     1       8.262   3.162  -2.648  1.00  0.00           C  
HETATM   44  C38 UNL     1       7.012   2.907  -3.508  1.00  0.00           C  
HETATM   45  C39 UNL     1       6.689   1.470  -3.567  1.00  0.00           C  
HETATM   46  C40 UNL     1       5.537   1.119  -4.423  1.00  0.00           C  
HETATM   47  C41 UNL     1       4.195   1.667  -4.112  1.00  0.00           C  
HETATM   48  C42 UNL     1       4.079   3.140  -4.249  1.00  0.00           C  
HETATM   49  H1  UNL     1      -0.374   3.503  -2.303  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.095   1.786  -2.442  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.996   2.579  -3.689  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.619   1.997  -0.763  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.595   3.068  -1.810  1.00  0.00           H  
HETATM   54  H6  UNL     1      -3.643   0.885  -1.755  1.00  0.00           H  
HETATM   55  H7  UNL     1      -3.027   1.293  -3.394  1.00  0.00           H  
HETATM   56  H8  UNL     1      -2.597  -1.015  -2.909  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.087  -0.077  -3.130  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.881   0.057  -0.568  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.353  -0.921  -0.474  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.339  -2.809  -1.486  1.00  0.00           H  
HETATM   61  H13 UNL     1      -0.275  -2.149  -0.151  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.093  -1.622  -3.118  1.00  0.00           H  
HETATM   63  H15 UNL     1       1.107  -0.950  -1.846  1.00  0.00           H  
HETATM   64  H16 UNL     1       0.728  -3.834  -2.841  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.117  -2.794  -3.175  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.785  -4.522  -1.782  1.00  0.00           H  
HETATM   67  H19 UNL     1       2.908  -3.066  -0.807  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.646  -4.016   0.386  1.00  0.00           H  
HETATM   69  H21 UNL     1       0.902  -5.381  -0.735  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.815  -5.780   1.430  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.050  -5.762   0.135  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.924  -3.633   0.778  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.841  -4.682   2.193  1.00  0.00           H  
HETATM   74  H26 UNL     1       0.955  -1.158   2.933  1.00  0.00           H  
HETATM   75  H27 UNL     1       1.644  -1.806   4.458  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.484  -0.029   4.198  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.746   0.349   5.890  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.314   1.835   5.148  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.250   1.483   3.564  1.00  0.00           H  
HETATM   80  H32 UNL     1      -2.109   2.057   5.229  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.167   0.807   5.014  1.00  0.00           H  
HETATM   82  H34 UNL     1      -3.057  -0.053   6.069  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.289  -1.533   4.701  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.570  -1.768   4.425  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.790  -0.589   2.188  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.783  -2.038   2.442  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.792  -0.833   2.881  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.983   0.752   2.834  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.173  -1.327   0.614  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.285   0.188   0.419  1.00  0.00           H  
HETATM   91  H43 UNL     1      -7.284  -0.041   1.126  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.357   1.469   0.950  1.00  0.00           H  
HETATM   93  H45 UNL     1      -5.982   1.073  -1.388  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.705   0.873  -1.026  1.00  0.00           H  
HETATM   95  H47 UNL     1      -6.909  -0.846  -2.552  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.782  -1.492  -1.331  1.00  0.00           H  
HETATM   97  H49 UNL     1      -7.628  -1.858   0.265  1.00  0.00           H  
HETATM   98  H50 UNL     1      -7.817  -2.812  -1.287  1.00  0.00           H  
HETATM   99  H51 UNL     1      -9.938  -1.953  -0.574  1.00  0.00           H  
HETATM  100  H52 UNL     1      -9.347  -0.271  -0.502  1.00  0.00           H  
HETATM  101  H53 UNL     1      -9.420  -2.113  -2.935  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.853  -0.408  -2.952  1.00  0.00           H  
HETATM  103  H55 UNL     1     -10.608  -0.786  -2.617  1.00  0.00           H  
HETATM  104  H56 UNL     1       4.537   1.337   0.080  1.00  0.00           H  
HETATM  105  H57 UNL     1       2.886   1.903   0.322  1.00  0.00           H  
HETATM  106  H58 UNL     1       3.556   3.844   1.566  1.00  0.00           H  
HETATM  107  H59 UNL     1       4.298   3.799  -0.041  1.00  0.00           H  
HETATM  108  H60 UNL     1       5.668   3.124   2.640  1.00  0.00           H  
HETATM  109  H61 UNL     1       5.864   4.582   1.655  1.00  0.00           H  
HETATM  110  H62 UNL     1       6.680   1.753   0.803  1.00  0.00           H  
HETATM  111  H63 UNL     1       7.708   3.059   1.426  1.00  0.00           H  
HETATM  112  H64 UNL     1       7.199   4.462  -0.469  1.00  0.00           H  
HETATM  113  H65 UNL     1       5.986   3.326  -1.110  1.00  0.00           H  
HETATM  114  H66 UNL     1       9.037   2.896  -0.712  1.00  0.00           H  
HETATM  115  H67 UNL     1       7.898   1.602  -1.160  1.00  0.00           H  
HETATM  116  H68 UNL     1       8.403   4.258  -2.639  1.00  0.00           H  
HETATM  117  H69 UNL     1       9.132   2.712  -3.149  1.00  0.00           H  
HETATM  118  H70 UNL     1       7.254   3.282  -4.515  1.00  0.00           H  
HETATM  119  H71 UNL     1       6.207   3.563  -3.100  1.00  0.00           H  
HETATM  120  H72 UNL     1       7.629   0.933  -3.880  1.00  0.00           H  
HETATM  121  H73 UNL     1       6.454   1.039  -2.543  1.00  0.00           H  
HETATM  122  H74 UNL     1       5.796   1.286  -5.525  1.00  0.00           H  
HETATM  123  H75 UNL     1       5.422  -0.012  -4.358  1.00  0.00           H  
HETATM  124  H76 UNL     1       3.987   1.386  -3.022  1.00  0.00           H  
HETATM  125  H77 UNL     1       3.378   1.121  -4.657  1.00  0.00           H  
HETATM  126  H78 UNL     1       3.951   3.646  -3.275  1.00  0.00           H  
HETATM  127  H79 UNL     1       4.827   3.613  -4.900  1.00  0.00           H  
HETATM  128  H80 UNL     1       3.085   3.410  -4.777  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   74   75
CONECT   17   18   34   76
CONECT   18   19   77   78
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33  101  102  103
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47   48  124  125
CONECT   48  126  127  128
END

HMDB0031110
     RDKit          3D
Glycerol tritridecanoate
128127  0  0  0  0  0  0  0  0999 V2000
   -0.7294    2.4951   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    2.1678   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.0325   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.2556   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.6953   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.0120   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.8908   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -3.0514   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -3.7457   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -4.4834   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -5.1362    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.1013    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.1845    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.5672    2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.9585    2.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.1952    3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.1484    3.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.9039    4.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.2960    4.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.5492    4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -0.6789    4.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.1285    4.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.2254    4.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -1.0359    4.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.9759    2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.2620    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.2741    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.4196    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    0.4200   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492   -0.9646   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8322   -1.7982   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2137   -1.2333   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5720   -1.1025   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.8514    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1703    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    0.8136    2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    1.8945    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    3.3224    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    3.5019    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    2.8483    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.3790   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    2.6862   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.1624   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    2.9075   -3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890    1.4699   -3.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    1.1186   -4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.6675   -4.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.1400   -4.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.5031   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.7861   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    2.5790   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.9973   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.0677   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.8847   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    1.2929   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.0150   -2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.0774   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.0572   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -0.9214   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.8093   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -2.1490   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.6224   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.9496   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -3.8337   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.7943   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -4.5217   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.0665   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -4.0157    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -5.3812   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -5.7800    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -5.7617    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -3.6326    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -4.6824    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.1582    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.8062    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.0289    4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.3486    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    1.8350    5.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.4827    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    2.0574    5.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9385   -1.9532   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4028    4.2577   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6286    0.9330   -3.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    1.0393   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.2858   -5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0119   -4.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.3858   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.1214   -4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    3.6464   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    3.6128   -4.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    3.4100   -4.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol tritridecanoic acid	Generator
1,2,3-Propanetriyl tritridecanoate, 9ci	HMDB
Tritridecanoin, 8ci	HMDB

Chemical Formula

C₄₂H₈₀O₆

Average Molecular Weight

681.081

Monoisotopic Molecular Weight

680.595490292

IUPAC Name

1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

Traditional Name

1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

CAS Registry Number

26536-12-9

SMILES

CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

InChI Key

UDXANBFMQUOKTQ-UHFFFAOYSA-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 (LMGL03012619 )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 21968696)

Digestive system disorder

Gastrointestinal disorder

Pancreatitis (PMID: 30083325)

Cancer

Cancer (HMDB: HMDB0031110)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Cell membrane (HMDB: HMDB0031110)
Adiposome (HMDB: HMDB0031110)

Biofluid or Excreta

Blood (HMDB: HMDB0031110)

Tissue substructure

Adipose tissue (HMDB: HMDB0031110)

Cell

All cells and tissues (PMID: 3812339)

Cellular substructure

Extracellular (HMDB: HMDB0031110)
Membrane (HMDB: HMDB0031110)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031110)

Source

Endogenous

Endogenous (HMDB: HMDB0031110)

Animal

Animal (HMDB: HMDB0031110)

Exogenous

Food

Food (HMDB: HMDB0031110)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031110)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031110)

Cellular process

Cell signaling (HMDB: HMDB0031110)

Multicellular process

Inflammatory response (HMDB: HMDB0031110)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031110)

Role

Biological role

Nutrient

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0031110)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031110)

Emulsifier (HMDB: HMDB0031110)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	44.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.3e-13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.07	ALOGPS
logP	14.92	ChemAxon
logS	-7.7	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	41	ChemAxon
Refractivity	199.88 m³·mol⁻¹	ChemAxon
Polarizability	91.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.872	31661259
DarkChem	[M-H]-	255.46	31661259
DeepCCS	[M+H]+	276.754	30932474
DeepCCS	[M-H]-	274.396	30932474
DeepCCS	[M-2H]-	308.591	30932474
DeepCCS	[M+Na]+	284.177	30932474
AllCCS	[M+H]+	287.2	32859911
AllCCS	[M+H-H2O]+	287.0	32859911
AllCCS	[M+NH4]+	287.3	32859911
AllCCS	[M+Na]+	287.3	32859911
AllCCS	[M-H]-	264.7	32859911
AllCCS	[M+Na-2H]-	269.3	32859911
AllCCS	[M+HCOO]-	274.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol tritridecanoate	CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC	4968.0	Standard polar	33892256
Glycerol tritridecanoate	CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC	4210.1	Standard non polar	33892256
Glycerol tritridecanoate	CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC	4689.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Positive-QTOF	splash10-0002-0000009000-a44bb5f42de5a1ae200e	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Positive-QTOF	splash10-0002-0000009000-a44bb5f42de5a1ae200e	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Positive-QTOF	splash10-0159-0000907000-7583eb1a166c9e9b4b46	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Positive-QTOF	splash10-0udi-0000000900-695da9e0d66dd1f66a59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Positive-QTOF	splash10-0udi-0000000900-695da9e0d66dd1f66a59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Positive-QTOF	splash10-0udi-0000000900-695da9e0d66dd1f66a59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Positive-QTOF	splash10-001i-0100109000-5a76b64ac03f82d9efb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Positive-QTOF	splash10-06rt-2910328000-9b565062a7546e84dc08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Positive-QTOF	splash10-0535-9320000000-280e7f7f318dff9d938c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Positive-QTOF	splash10-000i-0000009000-63ad216e53297c6978a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Positive-QTOF	splash10-000i-0000009000-63ad216e53297c6978a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Positive-QTOF	splash10-00dr-0090909000-c0d611659287ec92097e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Positive-QTOF	splash10-0002-0000009000-9396795dbc2df771836f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Positive-QTOF	splash10-0002-0000009000-9396795dbc2df771836f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Positive-QTOF	splash10-0159-0100907000-607bc789ee1208a482b2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 10V, Negative-QTOF	splash10-004i-0060709000-85b8caf668e0968a7a7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 20V, Negative-QTOF	splash10-03di-0090202000-2f02257a20a93e6f2a2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tritridecanoate 40V, Negative-QTOF	splash10-03di-0090110000-837af8d9ba6f782d14c8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003117

KNApSAcK ID

Not Available

Chemspider ID

105278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

117811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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 Glycerol tritridecanoate (HMDB0031110)

MOL for HMDB0031110 (Glycerol tritridecanoate)

3D MOL for HMDB0031110 (Glycerol tritridecanoate)

3D SDF for HMDB0031110 (Glycerol tritridecanoate)

3D-SDF for HMDB0031110 (Glycerol tritridecanoate)

PDB for HMDB0031110 (Glycerol tritridecanoate)

3D PDB for HMDB0031110 (Glycerol tritridecanoate)

SMILES for HMDB0031110 (Glycerol tritridecanoate)

INCHI for HMDB0031110 (Glycerol tritridecanoate)

Structure for HMDB0031110 (Glycerol tritridecanoate)

3D Structure for HMDB0031110 (Glycerol tritridecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra