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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (33)transporters (6) Show 39 proteins XML

enzymes (33)transporters (6) Show 39 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2008-11-04 14:21:19 UTC

Update Date

2022-11-30 19:03:55 UTC

HMDB ID

HMDB0011188

Secondary Accession Numbers

HMDB11188

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. 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
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M  END


  Mrv1652305271900302D          

 46 45  0  0  1  0            999 V2000
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   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
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   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
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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
  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
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 19  5  1  0  0  0  0
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 32 33  2  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>
HMDB0011188

> <DATABASE_NAME>
hmdb

> <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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   -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
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    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
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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
 17 72  1  0
 17 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 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

View in JSmol View Stereo Labels

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

Chemical Formula

C₃₉H₇₄O₆

Average Molecular Weight

639.0013

Monoisotopic Molecular Weight

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 )

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: HMDB0011188)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Cell membrane (HMDB: HMDB0011188)
Adiposome (HMDB: HMDB0011188)

Biofluid or Excreta

Blood (HMDB: HMDB0011188)

Tissue substructure

Adipose tissue (HMDB: HMDB0011188)

Cell

All cells and tissues (PMID: 3812339)

Excreta

Biofluid or Excreta

Feces (PMID: 23210743)

Cellular substructure

Extracellular (HMDB: HMDB0011188)
Membrane (HMDB: HMDB0011188)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011188)

Source

Endogenous

Endogenous (HMDB: HMDB0011188)

Plant

Plant (HMDB: HMDB0011188)

Animal

Animal (HMDB: HMDB0011188)

Exogenous

Food

Food (HMDB: HMDB0011188)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0011188)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011188)

Emulsifier (HMDB: HMDB0011188)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	255.553	31661259
DarkChem	[M-H]-	245.208	31661259
DeepCCS	[M+H]+	267.587	30932474
DeepCCS	[M-H]-	265.229	30932474
DeepCCS	[M-2H]-	298.796	30932474
DeepCCS	[M+Na]+	274.024	30932474
AllCCS	[M+H]+	277.2	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	277.4	32859911
AllCCS	[M+Na]+	277.4	32859911
AllCCS	[M-H]-	253.4	32859911
AllCCS	[M+Na-2H]-	257.6	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TG(12:0/12:0/12:0)	[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4680.0	Standard polar	33892256
TG(12:0/12:0/12:0)	[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4052.2	Standard non polar	33892256
TG(12:0/12:0/12:0)	[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4378.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - TG(12:0/12:0/12:0) EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - TG(12:0/12:0/12:0) EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Positive-QTOF	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Positive-QTOF	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Positive-QTOF	splash10-000i-0000907000-ab658a63ebc1bf1cb2e9	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Positive-QTOF	splash10-0002-0000009000-5dfb05e6553aa8729621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Positive-QTOF	splash10-0002-0000009000-5dfb05e6553aa8729621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Positive-QTOF	splash10-0a4q-0090909000-7e0e947d313b7e4974cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Positive-QTOF	splash10-0a4i-0000009000-65bd852687bb227267a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Positive-QTOF	splash10-0a4i-0000009000-65bd852687bb227267a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Positive-QTOF	splash10-000i-0100907000-9ebd50ecc56178ec88c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Negative-QTOF	splash10-000i-0330709000-f808d6e66ac99e938d36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Negative-QTOF	splash10-004s-0390301000-f6dbb62ac5df927a6e8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Negative-QTOF	splash10-0092-1950300000-c6be0d26c1f534f7d613	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Positive-QTOF	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Positive-QTOF	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Positive-QTOF	splash10-03di-0000009000-b04629da917188e944f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 10V, Positive-QTOF	splash10-000i-1110329000-7fa56409688ae35da8c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 20V, Positive-QTOF	splash10-001i-4513391000-709b5c1ed2eb8fcfcf51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(12:0/12:0/12:0) 40V, Positive-QTOF	splash10-0540-1790210000-41ed924482264ba34297	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(12:0/12:0/12:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details

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

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:21361127 ]
Kanda A, Namiki F, Hara S: Enzymatic preparation of structured oils containing short-chain fatty acids. J Oleo Sci. 2010;59(12):641-5. [PubMed:21099141 ]
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. [PubMed:17613662 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

2. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

3. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

4. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Enzyme Details

5. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Enzyme Details

6. Gastric triacylglycerol lipase

General function:: Involved in lipid metabolic process
Specific function:: Not Available
Gene Name:: LIPF
Uniprot ID:: P07098
Molecular weight:: 45237.375

Enzyme Details

7. Endothelial lipase

General function:: Involved in catalytic activity
Specific function:: Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:: LIPG
Uniprot ID:: Q9Y5X9
Molecular weight:: 56794.275

Enzyme Details

8. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

9. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Enzyme Details

10. Pancreatic lipase-related protein 2

General function:: Involved in catalytic activity
Specific function:: Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:: PNLIPRP2
Uniprot ID:: P54317
Molecular weight:: 52077.475

Transporters

Enzyme Details

1. Microsomal triglyceride transfer protein large subunit

General function:: Involved in lipid transporter activity
Specific function:: Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:: MTTP
Uniprot ID:: P55157
Molecular weight:: 99350.3

Enzyme Details

2. Cholesteryl ester transfer protein

General function:: Involved in lipid binding
Specific function:: Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:: CETP
Uniprot ID:: P11597
Molecular weight:: 54755.7

Enzyme Details

3. Apolipoprotein C-III precursor

General function:: Not Available
Specific function:: Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:: APOC3
Uniprot ID:: P02656
Molecular weight:: 10852.0

Enzyme Details

4. Apolipoprotein A-IV precursor

General function:: Replication, recombination and repair
Specific function:: May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:: APOA4
Uniprot ID:: P06727
Molecular weight:: 45400.0

Enzyme Details

5. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Enzyme Details

6. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for TG(12:0/12:0/12:0) (HMDB0011188)

MOL for HMDB0011188 (TG(12:0/12:0/12:0))

3D MOL for HMDB0011188 (TG(12:0/12:0/12:0))

3D SDF for HMDB0011188 (TG(12:0/12:0/12:0))

3D-SDF for HMDB0011188 (TG(12:0/12:0/12:0))

PDB for HMDB0011188 (TG(12:0/12:0/12:0))

3D PDB for HMDB0011188 (TG(12:0/12:0/12:0))

SMILES for HMDB0011188 (TG(12:0/12:0/12:0))

INCHI for HMDB0011188 (TG(12:0/12:0/12:0))

Structure for HMDB0011188 (TG(12:0/12:0/12:0))

3D Structure for HMDB0011188 (TG(12:0/12:0/12:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters