MiMeDB: Showing metabocard for TG(12:0/12:0/12:0) (MMDBc0000306)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 18:28:33 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000306

Metabolite Identification

Common Name

TG(12:0/12:0/12:0)

Description

TG(12:0/12:0/12:0) or trilauric glyceride is a tridodecanoic 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(12:0/12:0/12:0), in particular, consists of one chain of dodecanoic acid at the C-1 position, one chain of dodecanoic acid at the C-2 position and one chain of dodecanoic 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


  Mrv1652305271900302D          

 46 45  0  0  1  0            999 V2000
   22.4377   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4766   -8.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5154   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   -8.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265   -9.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   -9.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6950   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1239   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5818   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0074   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7219   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -5.8386    0.0000 O   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
  8  9  1  0  0  0  0
  9 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  5  1  0  0  0  0
 19 20  2  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45  4  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

HMDB0011188
     RDKit          3D
TG(12:0/12:0/12:0)
119118  0  0  0  0  0  0  0  0999 V2000
   -2.1678   -1.5229    7.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.8869    8.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -4.0159    7.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -4.0324    5.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -2.9108    4.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -2.9759    3.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -4.1516    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -4.2573    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -3.0207    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -3.1120    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -4.2713    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -4.2897   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -5.1762   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -3.4106   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.4252   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.2907   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.0852   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.0280   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1785   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    1.1919   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    2.3448   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.0418    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.0808    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    4.4521    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    4.7457    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    4.2263    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    4.5894    2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    6.0447    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    6.7611    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    6.2465    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    6.9920   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -2.2526   -3.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -2.6439   -3.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -3.0332   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.6473   -4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.2068   -4.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -2.5160   -3.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.2403   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.0071   -4.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.5506   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.9045   -3.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    1.9382   -4.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.1309   -4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.2171   -6.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.3669   -5.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.8472    7.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -1.5161    6.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.9810    8.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.8380    8.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -3.0846    8.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -5.0004    7.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -3.9779    6.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -4.0878    6.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -5.0418    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.7285    4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.9749    5.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.9736    4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.0515    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -4.0280    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -5.1161    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -5.1167    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -4.4762    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -2.1271    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -2.9237    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -3.1791    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -2.1361    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -5.2062    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -4.2524   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -3.2091   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.3770   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.6867   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.3296   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.7803   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    2.4714   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    3.2929   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.5067    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.1665    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    3.0734    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.6914    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    5.0391    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    5.0019    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    5.8565    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    4.3548    3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.1581    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    4.6998    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    4.0941    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    4.1695    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    6.1531    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    6.5723    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    6.6657    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    7.8514    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    6.3698    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    5.1777    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    6.8469   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    8.0723    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971    6.4553   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -1.6979   -5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -3.3819   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   -3.3263   -5.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.2872   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.2477   -3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -2.4736   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.9848   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305271900302D          

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   10.9805   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6950   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1239   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1528   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7232   -5.8386    0.0000 O   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
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  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19  5  1  0  0  0  0
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 44 45  1  0  0  0  0
 45  4  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000306

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

> <INCHI_KEY>
VMPHSYLJUKZBJJ-UHFFFAOYSA-N

> <FORMULA>
C39H74O6

> <MOLECULAR_WEIGHT>
639.0013

> <EXACT_MASS>
638.5485401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.63083918186308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
13.589323704333333

> <ALOGPS_LOGS>
-7.70

> <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>
186.0783

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011188
     RDKit          3D
TG(12:0/12:0/12:0)
119118  0  0  0  0  0  0  0  0999 V2000
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   -1.7033   -3.2091   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.3770   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.6867   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.3296   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.7803   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    2.4714   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    3.2929   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.5067    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.1665    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    3.0734    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.6914    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    5.0391    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    5.0019    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    5.8565    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    4.3548    3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.1581    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    4.6998    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    4.0941    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    4.1695    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    6.1531    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    6.5723    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    6.6657    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    7.8514    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    6.3698    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    5.1777    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    6.8469   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    8.0723    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8516   -1.6979   -5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -3.3819   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   -3.3263   -5.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.2872   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.2477   -3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -2.4736   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.9848   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -1.4394   -4.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.0115   -5.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    0.7967   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.6195   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -0.0882   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    2.5443   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.3571   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.5897   -5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.9973   -5.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.5867   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.0908   -4.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    2.2519   -6.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.8116   -6.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7112   -5.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.6606   -4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.5389   -6.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      41.884 -15.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.090 -16.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.295 -15.281   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.884 -13.209   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.501 -16.316   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      38.689 -18.388   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.499 -18.414   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      20.497 -16.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.831 -15.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.164 -16.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.498 -15.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.832 -16.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.165 -15.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.499 -16.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.833 -15.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.166 -16.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.500 -15.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.834 -16.316   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.167 -15.546   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      35.167 -14.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.685 -18.388   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.019 -19.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.353 -18.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.686 -19.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.020 -18.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.354 -19.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.687 -18.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.021 -19.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.355 -18.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.688 -19.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.022 -18.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.356 -19.158   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      37.356 -20.698   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.879 -13.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.213 -12.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.547 -13.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.880 -12.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.214 -13.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.548 -12.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.881 -13.209   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.215 -12.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.549 -13.209   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.883 -12.439   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.216 -13.209   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.550 -12.439   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      40.550 -10.899   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1   45                                                       
CONECT    5    3   19                                                       
CONECT    6    2   32                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   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    5   20                                                  
CONECT   20   19                                                            
CONECT   21   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32                                                            
CONECT   34   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    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0011188
HETATM    1  C1  UNL     1      -2.168  -1.523   7.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.819  -2.887   8.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.908  -4.016   7.054  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.013  -4.032   5.868  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.144  -2.911   4.932  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.260  -2.976   3.719  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.462  -4.152   2.845  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.867  -4.257   2.283  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.168  -3.021   1.473  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.561  -3.112   0.909  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.804  -4.271   0.004  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.946  -4.290  -1.210  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.168  -5.176  -2.080  1.00  0.00           O  
HETATM   14  O2  UNL     1      -1.927  -3.411  -1.458  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.123  -3.425  -2.614  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.086  -2.291  -2.469  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.817  -1.085  -2.045  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.007   0.028  -1.733  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.631   1.178  -1.255  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.883   1.192  -1.120  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.218   2.345  -0.921  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.856   2.042   0.421  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.751   3.081   0.947  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.291   4.452   1.178  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.191   4.746   2.127  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.147   4.226   1.836  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.207   4.589   2.847  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.424   6.045   3.018  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.846   6.761   1.762  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.129   6.247   1.180  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.520   6.992  -0.079  1.00  0.00           C  
HETATM   32  O5  UNL     1       0.701  -2.253  -3.607  1.00  0.00           O  
HETATM   33  C28 UNL     1       2.027  -2.644  -3.633  1.00  0.00           C  
HETATM   34  O6  UNL     1       2.540  -3.033  -2.558  1.00  0.00           O  
HETATM   35  C29 UNL     1       2.895  -2.647  -4.851  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.232  -3.207  -4.564  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.154  -2.516  -3.652  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.756  -1.240  -4.021  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.046  -0.007  -4.318  1.00  0.00           C  
HETATM   40  C34 UNL     1       4.202   0.551  -3.215  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.651   1.904  -3.592  1.00  0.00           C  
HETATM   42  C36 UNL     1       2.789   1.938  -4.801  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.535   1.131  -4.729  1.00  0.00           C  
HETATM   44  C38 UNL     1       0.731   1.217  -6.015  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.540   0.367  -5.870  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.280  -0.847   7.410  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.787  -1.516   6.580  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.824  -0.981   8.270  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.784  -2.838   8.472  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.472  -3.085   8.919  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.894  -5.000   7.603  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.972  -3.978   6.627  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.045  -4.088   6.297  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.122  -5.042   5.398  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.190  -2.728   4.632  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.806  -1.975   5.462  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.821  -2.974   4.028  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.393  -2.051   3.127  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.204  -4.028   1.956  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.145  -5.116   3.308  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.859  -5.117   1.582  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.632  -4.476   3.041  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.164  -2.127   2.138  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.376  -2.924   0.728  1.00  0.00           H  
HETATM   65  H20 UNL     1      -4.253  -3.179   1.773  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.798  -2.136   0.387  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.646  -5.206   0.615  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.875  -4.252  -0.286  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.703  -3.209  -3.518  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.590  -4.377  -2.756  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.582  -2.687  -1.636  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.347  -1.330  -1.073  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.630  -0.780  -2.738  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.960   2.471  -1.724  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.366   3.293  -0.898  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.205   1.507   1.127  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.585   1.166   0.125  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.682   3.073   0.273  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.186   2.691   1.913  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.219   5.039   1.524  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.042   5.002   0.217  1.00  0.00           H  
HETATM   82  H37 UNL     1       0.226   5.857   2.289  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.560   4.355   3.141  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.136   3.158   1.623  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.500   4.700   0.869  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.176   4.094   2.634  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.863   4.170   3.817  1.00  0.00           H  
HETATM   88  H43 UNL     1      -3.303   6.153   3.723  1.00  0.00           H  
HETATM   89  H44 UNL     1      -1.598   6.572   3.542  1.00  0.00           H  
HETATM   90  H45 UNL     1      -2.054   6.666   0.985  1.00  0.00           H  
HETATM   91  H46 UNL     1      -2.978   7.851   1.924  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.961   6.370   1.904  1.00  0.00           H  
HETATM   93  H48 UNL     1      -4.096   5.178   0.905  1.00  0.00           H  
HETATM   94  H49 UNL     1      -3.688   6.847  -0.830  1.00  0.00           H  
HETATM   95  H50 UNL     1      -4.704   8.072   0.091  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.397   6.455  -0.512  1.00  0.00           H  
HETATM   97  H52 UNL     1       2.852  -1.698  -5.369  1.00  0.00           H  
HETATM   98  H53 UNL     1       2.399  -3.382  -5.570  1.00  0.00           H  
HETATM   99  H54 UNL     1       4.747  -3.326  -5.572  1.00  0.00           H  
HETATM  100  H55 UNL     1       4.069  -4.287  -4.264  1.00  0.00           H  
HETATM  101  H56 UNL     1       6.035  -3.248  -3.506  1.00  0.00           H  
HETATM  102  H57 UNL     1       4.756  -2.474  -2.592  1.00  0.00           H  
HETATM  103  H58 UNL     1       6.497  -0.985  -3.164  1.00  0.00           H  
HETATM  104  H59 UNL     1       6.520  -1.439  -4.859  1.00  0.00           H  
HETATM  105  H60 UNL     1       4.501  -0.012  -5.302  1.00  0.00           H  
HETATM  106  H61 UNL     1       5.845   0.797  -4.499  1.00  0.00           H  
HETATM  107  H62 UNL     1       4.843   0.620  -2.312  1.00  0.00           H  
HETATM  108  H63 UNL     1       3.301  -0.088  -3.011  1.00  0.00           H  
HETATM  109  H64 UNL     1       4.557   2.544  -3.791  1.00  0.00           H  
HETATM  110  H65 UNL     1       3.073   2.357  -2.750  1.00  0.00           H  
HETATM  111  H66 UNL     1       3.357   1.590  -5.705  1.00  0.00           H  
HETATM  112  H67 UNL     1       2.504   2.997  -5.066  1.00  0.00           H  
HETATM  113  H68 UNL     1       0.894   1.587  -3.919  1.00  0.00           H  
HETATM  114  H69 UNL     1       1.671   0.091  -4.474  1.00  0.00           H  
HETATM  115  H70 UNL     1       0.370   2.252  -6.187  1.00  0.00           H  
HETATM  116  H71 UNL     1       1.314   0.812  -6.853  1.00  0.00           H  
HETATM  117  H72 UNL     1      -0.291  -0.711  -5.745  1.00  0.00           H  
HETATM  118  H73 UNL     1      -1.097   0.661  -4.946  1.00  0.00           H  
HETATM  119  H74 UNL     1      -1.220   0.539  -6.730  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   69   70
CONECT   16   17   32   71
CONECT   17   18   72   73
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   94   95   96
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45  117  118  119
END

HMDB0011188
     RDKit          3D
TG(12:0/12:0/12:0)
119118  0  0  0  0  0  0  0  0999 V2000
   -2.1678   -1.5229    7.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.8869    8.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -4.0159    7.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -4.0324    5.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -2.9108    4.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -2.9759    3.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -4.1516    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -4.2573    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -3.0207    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -3.1120    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -4.2713    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -4.2897   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -5.1762   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -3.4106   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.4252   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -2.2907   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.0852   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.0280   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.1785   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    1.1919   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    2.3448   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.0418    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.0808    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    4.4521    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    4.7457    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    4.2263    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    4.5894    2.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    6.0447    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    6.7611    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    6.2465    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    6.9920   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -2.2526   -3.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -2.6439   -3.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -3.0332   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.6473   -4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.2068   -4.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -2.5160   -3.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.2403   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.0071   -4.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.5506   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.9045   -3.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    1.9382   -4.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.1309   -4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.2171   -6.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.3669   -5.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.8472    7.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -1.5161    6.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.9810    8.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.8380    8.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -3.0846    8.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -5.0004    7.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -3.9779    6.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -4.0878    6.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -5.0418    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.7285    4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.9749    5.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -2.9736    4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.0515    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -4.0280    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -5.1161    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -5.1167    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -4.4762    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -2.1271    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -2.9237    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -3.1791    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -2.1361    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -5.2062    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -4.2524   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -3.2091   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.3770   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.6867   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.3296   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.7803   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    2.4714   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    3.2929   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.5067    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.1665    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    3.0734    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.6914    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    5.0391    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    5.0019    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    5.8565    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    4.3548    3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    3.1581    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    4.6998    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    4.0941    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    4.1695    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    6.1531    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    6.5723    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    6.6657    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    7.8514    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    6.3698    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    5.1777    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    6.8469   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    8.0723    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971    6.4553   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -1.6979   -5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -3.3819   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470   -3.3263   -5.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -4.2872   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.2477   -3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -2.4736   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.9848   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -1.4394   -4.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.0115   -5.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    0.7967   -4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.6195   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -0.0882   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    2.5443   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    2.3571   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.5897   -5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.9973   -5.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.5867   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.0908   -4.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    2.2519   -6.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.8116   -6.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7112   -5.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.6606   -4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.5389   -6.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
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 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
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 24 80  1  0
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 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END

Synonyms

Value	Source
1,2,3-Tridodecanoylglycerol	HMDB
1,2,3-Trilauroylglycerol	HMDB
Dodecanoic acid 1,2,3-propanetriyl ester	HMDB
Glycerin trilaurate	HMDB
Glycerol trilaurate	HMDB
Glyceryl tridodecanoate	HMDB
Glyceryl trilaurate	HMDB
Lauric acid triglyceride	HMDB
Lauric acid triglycerin ester	HMDB
Propane-1,2,3-triyl trilaurate	HMDB
TG 12:0/12:0/12:0	HMDB
Tridodecanoin	HMDB
Tridodecanoyl glycerol	HMDB
Tridodecanoylglycerol	HMDB
Trilauroylglycerol	HMDB
Dodecanoate 1,2,3-propanetriyl ester	HMDB
Glycerin trilauric acid	HMDB
Glycerol trilauric acid	HMDB
Glyceryl tridodecanoic acid	HMDB
Glyceryl trilauric acid	HMDB
Laate triglyceride	HMDB
Laic acid triglyceride	HMDB
Laate triglycerin ester	HMDB
Laic acid triglycerin ester	HMDB
Propane-1,2,3-triyl trilauric acid	HMDB
Glycerin trilaate	HMDB
Glycerin trilaic acid	HMDB
Glycerol trilaate	HMDB
Glycerol trilaic acid	HMDB
Glyceryl trilaate	HMDB
Glyceryl trilaic acid	HMDB
Propane-1,2,3-triyl trilaate	HMDB
Propane-1,2,3-triyl trilaic acid	HMDB
Tracylglycerol(12:0/12:0/12:0)	HMDB
Tracylglycerol(36:0)	HMDB
1-Dodecanoyl-2-dodecanoyl-3-dodecanoyl-glycerol	HMDB
Triglyceride	HMDB
TG(36:0)	HMDB
TAG(36:0)	HMDB
TAG(12:0/12:0/12:0)	HMDB
Triacylglycerol	HMDB
Trilaurin	HMDB
TG(12:0/12:0/12:0)	Lipid Annotator, ChEBI

Molecular Formula

C₃₉H₇₄O₆

Average Mass

639.0013

Monoisotopic Mass

638.5485401

IUPAC Name

1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

Traditional Name

1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

InChI Key

VMPHSYLJUKZBJJ-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

laurate ester (CHEBI:77389 )
triglyceride (CHEBI:77389 )
Triacylglycerols (LMGL03012618 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	9.73	ALOGPS
logP	13.59	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	38	ChemAxon
Refractivity	186.08 m³·mol⁻¹	ChemAxon
Polarizability	82.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	2018-05-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000907000-ab658a63ebc1bf1cb2e9	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4q-0090909000-7e0e947d313b7e4974cb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0100907000-9ebd50ecc56178ec88c4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0330709000-f808d6e66ac99e938d36	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-0390301000-f6dbb62ac5df927a6e8d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-1950300000-c6be0d26c1f534f7d613	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1110329000-7fa56409688ae35da8c0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4513391000-709b5c1ed2eb8fcfcf51	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-1790210000-41ed924482264ba34297	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	9	Human feces; Human vaginal secretion; Human saliva; Human ; Human subgingival plaque	Microbial culture
Bacteria	Proteobacteria	11	Human ; Human subgingival plaque; Human feces	Microbial culture
Bacteria	Deinococcus-thermus	1		Microbial culture
Bacteria	Actinobacteria	2	Human ; Human supragingival plaque; Human feces; Human subgingival plaque	Microbial culture
Bacteria	Bacteroidetes	11		Microbial culture
Eukaryota	Parabasalia	1		Microbial culture
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Fruit	Laurus nobilis	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0011188

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002906

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10851

PDB ID

Not Available

ChEBI ID

77389

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 ]
Gupta S, Dube A, Vyas SP: Antileishmanial efficacy of amphotericin B bearing emulsomes against experimental visceral leishmaniasis. J Drug Target. 2007 Jul;15(6):437-44. doi: 10.1080/10611860701453836. [PubMed:17613662 ]
Karabulut I, Durmaz G, Hayaloglu AA: Fatty acid selectivity of lipases during acidolysis reaction between oleic acid and monoacid triacylglycerols. J Agric Food Chem. 2009 Nov 11;57(21):10466-70. doi: 10.1021/jf902816e. [PubMed:19835376 ]
Liao CY, Su YC: Formation of biodegradable microcapsules utilizing 3D, selectively surface-modified PDMS microfluidic devices. Biomed Microdevices. 2010 Feb;12(1):125-33. doi: 10.1007/s10544-009-9367-8. [PubMed:19851872 ]
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 ]
Pink DA, Hanna CB, Sandt C, MacDonald AJ, MacEachern R, Corkery R, Rousseau D: Modeling the solid-liquid phase transition in saturated triglycerides. J Chem Phys. 2010 Feb 7;132(5):054502. doi: 10.1063/1.3276108. [PubMed:20136317 ]
Angkawidjaja C, Matsumura H, Koga Y, Takano K, Kanaya S: X-ray crystallographic and MD simulation studies on the mechanism of interfacial activation of a family I.3 lipase with two lids. J Mol Biol. 2010 Jul 2;400(1):82-95. doi: 10.1016/j.jmb.2010.04.051. Epub 2010 May 11. [PubMed:20438738 ]
Supakdamrongkul P, Bhumiratana A, Wiwat C: Characterization of an extracellular lipase from the biocontrol fungus, Nomuraea rileyi MJ, and its toxicity toward Spodoptera litura. J Invertebr Pathol. 2010 Nov;105(3):228-35. doi: 10.1016/j.jip.2010.06.011. Epub 2010 Jul 1. [PubMed:20600093 ]
Pynn CJ, Picardi MV, Nicholson T, Wistuba D, Poets CF, Schleicher E, Perez-Gil J, Bernhard W: Myristate is selectively incorporated into surfactant and decreases dipalmitoylphosphatidylcholine without functional impairment. Am J Physiol Regul Integr Comp Physiol. 2010 Nov;299(5):R1306-16. doi: 10.1152/ajpregu.00380.2010. Epub 2010 Sep 1. [PubMed:20811010 ]
Legrand P, Beauchamp E, Catheline D, Pedrono F, Rioux V: Short chain saturated fatty acids decrease circulating cholesterol and increase tissue PUFA content in the rat. Lipids. 2010 Nov;45(11):975-86. doi: 10.1007/s11745-010-3481-5. Epub 2010 Oct 6. [PubMed:20924709 ]
Kanda A, Namiki F, Hara S: Enzymatic preparation of structured oils containing short-chain fatty acids. J Oleo Sci. 2010;59(12):641-5. doi: 10.5650/jos.59.641. [PubMed:21099141 ]
Potta SG, Minemi S, Nukala RK, Peinado C, Lamprou DA, Urquhart A, Douroumis D: Development of solid lipid nanoparticles for enhanced solubility of poorly soluble drugs. J Biomed Nanotechnol. 2010 Dec;6(6):634-40. doi: 10.1166/jbn.2010.1169. [PubMed:21361127 ]
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(12:0/12:0/12:0) (MMDBc0000306)

MOL for #<Metabolite:0x00007fed15fb5810>

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Structure for #<Metabolite:0x00007fed15fb5810>

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