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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (25)transporters (1) Show 26 proteins XML

enzymes (25)transporters (1) Show 26 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:29:23 UTC

HMDB ID

HMDB0000548

Secondary Accession Numbers

HMDB00548

Metabolite Identification

Common Name

TG(10:0/10:0/10:0)

Description

TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.

Structure

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

      1,2,3-tridecanoyl-sn-glycerol TG(10:0/10:0/10:0)
  Mrv1652305271900302D          

 40 39  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2600   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 30  5  1  0  0  0  0
 19  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0000548
     RDKit          3D
TG(10:0/10:0/10:0)
101100  0  0  0  0  0  0  0  0999 V2000
   -0.1826   10.4100   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    9.9959   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    8.8189   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    7.6038   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    7.2264   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    6.0271   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    4.7985   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.6029   -3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.3696   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.4398   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    3.4397   -2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3898   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    1.5278   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.3069   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.8852   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.0217   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -2.7636    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.4086    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9583    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -4.6284    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -5.1619    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -6.2079    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -6.7389    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -5.6810   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -5.0162   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -3.9689   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.2915   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.1667    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.3722    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.7075    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.2088    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.4614    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.3761    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.0574    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.7751    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.3528    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.5170    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -1.9602    2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -2.8544    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    9.8082   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   10.2486   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   11.5012   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    9.8533   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   10.8420   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    9.1354   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    8.5699    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    6.7755   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    7.7951   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    8.0755   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    7.0871   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    6.2131   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    5.7913   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    4.5573   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    5.0413   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    3.4205   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.8074   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.0633   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.5510   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5348   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.4631   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.5961   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.6740   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -1.0886   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -3.5927    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -4.6595   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8636    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -5.4170    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -5.6723    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -4.3501    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -5.8635   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -7.0582    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -7.2716    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -7.4752   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -4.9347    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -6.2030   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -5.7826   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -4.4933   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -3.2155   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -4.4842   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -2.3318   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -3.9422   -3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -3.1963   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.8690    3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.8292    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    1.5554    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.2912    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.3574    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.4523    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.0429    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    1.1162    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.5759   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.8595    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.9231    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.7110    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.1046    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301   -0.1614    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.9935    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -2.2798    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.6083    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -2.2576    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.3933    1.2341 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
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  9 10  1  0
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  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
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 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
M  END

      1,2,3-tridecanoyl-sn-glycerol TG(10:0/10:0/10:0)
  Mrv1652305271900302D          

 40 39  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2600   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 30  5  1  0  0  0  0
 19  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000548

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
LADGBHLMCUINGV-UHFFFAOYSA-N

> <FORMULA>
C33H62O6

> <MOLECULAR_WEIGHT>
554.853

> <EXACT_MASS>
554.454639716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75148357132639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(decanoyloxy)propan-2-yl decanoate

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
10.921911714333332

> <ALOGPS_LOGS>
-7.54

> <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>
158.47230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricaprin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000548
     RDKit          3D
TG(10:0/10:0/10:0)
101100  0  0  0  0  0  0  0  0999 V2000
   -0.1826   10.4100   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    9.9959   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    8.8189   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    7.6038   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    7.2264   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    6.0271   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    4.7985   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.6029   -3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.3696   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.4398   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    3.4397   -2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3898   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    1.5278   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.3069   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.8852   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.0217   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -2.7636    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.4086    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9583    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -4.6284    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -5.1619    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -6.2079    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -6.7389    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -5.6810   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -5.0162   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -3.9689   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.2915   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.1667    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.3722    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.7075    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.2088    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.4614    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.3761    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.0574    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.7751    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.3528    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.5170    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -1.9602    2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -2.8544    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    9.8082   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   10.2486   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   11.5012   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    9.8533   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   10.8420   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    9.1354   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    8.5699    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    6.7755   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    7.7951   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    8.0755   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    7.0871   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    6.2131   -4.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    5.7913   -3.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    4.5573   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    5.0413   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    3.4205   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.8074   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6638    1.5510   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5348   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.4631   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.5961   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.6740   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -1.0886   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -3.5927    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -4.6595   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8636    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -5.4170    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -5.6723    2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -4.3501    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -5.8635   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -7.0582    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -7.2716    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -7.4752   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -4.9347    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1452   -5.7826   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -4.4933   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -3.2155   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6224    0.8690    3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.8292    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    1.5554    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.2912    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.3574    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.4523    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.0429    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    1.1162    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.5759   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3301   -0.1614    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.9935    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6581   -2.2576    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.3933    1.2341 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 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
 14 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
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 24 75  1  0
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 25 77  1  0
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 26 79  1  0
 27 80  1  0
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 27 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:       1,2,3-tridecanoyl-sn-glycerol TG(10:0/10:0/1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.685 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.543 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   30                                                       
CONECT    6    2   19                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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                                                            
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0000548
HETATM    1  C1  UNL     1      -0.183  10.410  -2.800  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.967   9.996  -1.578  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.323   8.819  -0.888  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.229   7.604  -1.794  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.622   7.226  -2.201  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.668   6.027  -3.103  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.070   4.798  -2.439  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.130   3.603  -3.354  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.563   2.370  -2.722  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.850   2.440  -2.356  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.536   3.440  -2.668  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.469   1.390  -1.648  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.823   1.528  -1.334  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.318   0.307  -0.539  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.277  -0.885  -1.417  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.798  -2.022  -0.840  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.339  -2.764   0.211  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.279  -2.409   0.761  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.071  -3.958   0.695  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.431  -4.628   1.860  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.058  -5.162   1.641  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.000  -6.208   0.550  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.625  -6.739   0.328  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.370  -5.681  -0.089  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.035  -5.016  -1.386  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.992  -3.969  -1.764  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.608  -3.292  -3.062  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.614   0.167   0.638  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.115   0.372   1.909  1.00  0.00           C  
HETATM   30  O6  UNL     1       4.318   0.708   2.023  1.00  0.00           O  
HETATM   31  C25 UNL     1       2.283   0.209   3.088  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.828   0.461   2.935  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.087  -0.376   1.963  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.385   0.057   1.978  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.166  -0.775   0.985  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.608  -0.353   0.993  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.281  -0.517   2.315  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.272  -1.960   2.786  1.00  0.00           C  
HETATM   39  C33 UNL     1      -4.986  -2.854   1.796  1.00  0.00           C  
HETATM   40  H1  UNL     1       0.720   9.808  -2.961  1.00  0.00           H  
HETATM   41  H2  UNL     1      -0.841  10.249  -3.685  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.097  11.501  -2.771  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.041   9.853  -1.782  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.907  10.842  -0.836  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.667   9.135  -0.522  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.922   8.570   0.019  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.180   6.776  -1.150  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.388   7.795  -2.672  1.00  0.00           H  
HETATM   49  H10 UNL     1      -2.049   8.075  -2.776  1.00  0.00           H  
HETATM   50  H11 UNL     1      -2.233   7.087  -1.307  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.200   6.213  -4.083  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.736   5.791  -3.277  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.551   4.557  -1.493  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.012   5.041  -2.249  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.207   3.420  -3.574  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.644   3.807  -4.335  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.179   2.063  -1.847  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.664   1.551  -3.499  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.420   1.535  -2.266  1.00  0.00           H  
HETATM   60  H21 UNL     1       3.031   2.463  -0.791  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.377   0.596  -0.262  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.756  -0.674  -2.425  1.00  0.00           H  
HETATM   63  H24 UNL     1       2.170  -1.089  -1.606  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.073  -3.593   1.041  1.00  0.00           H  
HETATM   65  H26 UNL     1       4.310  -4.659  -0.137  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.398  -3.864   2.694  1.00  0.00           H  
HETATM   67  H28 UNL     1       4.123  -5.417   2.280  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.765  -5.672   2.611  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.337  -4.350   1.534  1.00  0.00           H  
HETATM   70  H31 UNL     1       2.409  -5.864  -0.398  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.625  -7.058   0.904  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.190  -7.272   1.199  1.00  0.00           H  
HETATM   73  H34 UNL     1       0.683  -7.475  -0.506  1.00  0.00           H  
HETATM   74  H35 UNL     1      -0.550  -4.935   0.710  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.332  -6.203  -0.265  1.00  0.00           H  
HETATM   76  H37 UNL     1       0.145  -5.783  -2.170  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.013  -4.493  -1.293  1.00  0.00           H  
HETATM   78  H39 UNL     1      -1.046  -3.215  -0.964  1.00  0.00           H  
HETATM   79  H40 UNL     1      -1.971  -4.484  -1.843  1.00  0.00           H  
HETATM   80  H41 UNL     1      -1.136  -2.332  -3.125  1.00  0.00           H  
HETATM   81  H42 UNL     1      -0.996  -3.942  -3.894  1.00  0.00           H  
HETATM   82  H43 UNL     1       0.488  -3.196  -3.170  1.00  0.00           H  
HETATM   83  H44 UNL     1       2.622   0.869   3.948  1.00  0.00           H  
HETATM   84  H45 UNL     1       2.472  -0.829   3.497  1.00  0.00           H  
HETATM   85  H46 UNL     1       0.614   1.555   2.751  1.00  0.00           H  
HETATM   86  H47 UNL     1       0.362   0.291   3.952  1.00  0.00           H  
HETATM   87  H48 UNL     1       0.407  -0.357   0.927  1.00  0.00           H  
HETATM   88  H49 UNL     1       0.063  -1.452   2.283  1.00  0.00           H  
HETATM   89  H50 UNL     1      -1.776  -0.043   3.011  1.00  0.00           H  
HETATM   90  H51 UNL     1      -1.461   1.116   1.682  1.00  0.00           H  
HETATM   91  H52 UNL     1      -1.720  -0.576  -0.014  1.00  0.00           H  
HETATM   92  H53 UNL     1      -2.040  -1.859   1.190  1.00  0.00           H  
HETATM   93  H54 UNL     1      -4.132  -0.923   0.176  1.00  0.00           H  
HETATM   94  H55 UNL     1      -3.701   0.711   0.694  1.00  0.00           H  
HETATM   95  H56 UNL     1      -3.799   0.105   3.064  1.00  0.00           H  
HETATM   96  H57 UNL     1      -5.330  -0.161   2.199  1.00  0.00           H  
HETATM   97  H58 UNL     1      -4.845  -1.993   3.723  1.00  0.00           H  
HETATM   98  H59 UNL     1      -3.242  -2.280   2.981  1.00  0.00           H  
HETATM   99  H60 UNL     1      -5.630  -3.608   2.284  1.00  0.00           H  
HETATM  100  H61 UNL     1      -5.658  -2.258   1.142  1.00  0.00           H  
HETATM  101  H62 UNL     1      -4.200  -3.393   1.234  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   59   60
CONECT   14   15   28   61
CONECT   15   16   62   63
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   80   81   82
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   91   92
CONECT   36   37   93   94
CONECT   37   38   95   96
CONECT   38   39   97   98
CONECT   39   99  100  101
END

HMDB0000548
     RDKit          3D
TG(10:0/10:0/10:0)
101100  0  0  0  0  0  0  0  0999 V2000
   -0.1826   10.4100   -2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    9.9959   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    8.8189   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    7.6038   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    7.2264   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    6.0271   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    4.7985   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.6029   -3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    2.3696   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.4398   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    3.4397   -2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3898   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    1.5278   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.3069   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.8852   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.0217   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -2.7636    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.4086    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9583    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -4.6284    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -5.1619    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -6.2079    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -6.7389    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -5.6810   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -5.0162   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -3.9689   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.2915   -3.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.1667    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.3722    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.7075    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.2088    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.4614    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.3761    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.0574    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.7751    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.3528    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.5170    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -1.9602    2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -2.8544    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0312    2.4631   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.5961   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1229   -5.4170    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6829   -7.4752   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1452   -5.7826   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -4.4933   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -3.2155   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -4.4842   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9958   -3.9422   -3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -3.1963   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.8690    3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.8292    3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    1.5554    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.2912    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.3574    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.4523    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.0429    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    1.1162    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.5759   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.8595    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.9231    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.7110    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8452   -1.9935    3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -2.2798    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -3.6083    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -2.2576    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.3933    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanol tridecanoate	ChEBI
1,2,3-Tridecanoylglycerol	ChEBI
Capric acid triglyceride	ChEBI
Capric triglyceride	ChEBI
Caprin	ChEBI
Decanoic acid, 1,2,3-propanetriyl ester	ChEBI
Glycerin tridecanoate	ChEBI
Glycerol tricaprate	ChEBI
Glycerol tridecanoate	ChEBI
Glyceryl tricaprate	ChEBI
Glyceryl tridecanoate	ChEBI
TG 10:0/10:0/10:0	ChEBI
Tri-N-caprin	ChEBI
Tricapric glyceride	ChEBI
Tridecanoin	ChEBI
Tridecanoylglycerol	ChEBI
1,2,3-Propanol tridecanoic acid	Generator
Caprate triglyceride	Generator
Decanoate, 1,2,3-propanetriyl ester	Generator
Glycerin tridecanoic acid	Generator
Glycerol tricapric acid	Generator
Glycerol tridecanoic acid	Generator
Glyceryl tricapric acid	Generator
Glyceryl tridecanoic acid	Generator
1-Animal fats-2-animal fats-3-animal fats-glycerol	HMDB
1-Decanoic acid-2-decanoic acid-3-decanoic acid-glycerol	HMDB
TAG(10:0/10:0/10:0)	HMDB
Triacylglycerol	HMDB
Tracylglycerol(30:0)	HMDB
Triglyceride	HMDB
Tracylglycerol(10:0/10:0/10:0)	HMDB
TAG(30:0)	HMDB
TG(30:0)	HMDB
1,2, 3-Propanetriyl-decanoate	HMDB
1,2, 3-Propanetriyl-decanoic acid	HMDB
2,3-Bis(decanoyloxy)propyl decanoate	HMDB
2,3-Bis(decanoyloxy)propyl decanoate (acd/name 4.0)	HMDB
2,3-Bis(decanoyloxy)propyl decanoic acid	HMDB
Glycerol tricaprin	HMDB
Tri-decanoin	HMDB
Tricaprin	HMDB
TG(10:0/10:0/10:0)	Lipid Annotator, ChEBI

Chemical Formula

C₃₃H₆₂O₆

Average Molecular Weight

554.853

Monoisotopic Molecular Weight

554.454639716

IUPAC Name

1,3-bis(decanoyloxy)propan-2-yl decanoate

Traditional Name

tricaprin

CAS Registry Number

621-71-6

SMILES

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

InChI Identifier

InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

InChI Key

LADGBHLMCUINGV-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

triglyceride (CHEBI:77388 )
Triacylglycerols (LMGL03012617 )

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	578.59 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.3e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.444 (est)	The Good Scents Company Information System

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	10^(8.78) g/L	ALOGPS
logP	10^(10.92) g/L	ChemAxon
logS	10^(-7.5) g/L	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	32	ChemAxon
Refractivity	158.47 m³·mol⁻¹	ChemAxon
Polarizability	70.75 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 Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	233.504	31661259
DarkChem	[M-H]-	227.667	31661259
AllCCS	[M+H]+	255.073	32859911
AllCCS	[M-H]-	232.339	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - TG(10:0/10:0/10:0) EI-B (Non-derivatized)	splash10-0a59-3958000000-f57192615ab610f32def	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - TG(10:0/10:0/10:0) EI-B (Non-derivatized)	splash10-0a59-3958000000-f57192615ab610f32def	2018-05-18	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - TG(10:0/10:0/10:0) Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-0000190000-62ceec1552f50a5d7886	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - TG(10:0/10:0/10:0) Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0a4i-0175090000-8c7de03a1649bbcb9482	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - TG(10:0/10:0/10:0) Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0089-9010000000-4e7483739c7dcb61b0bc	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - TG(10:0/10:0/10:0) EI-B (HITACHI M-80) , Positive-QTOF	splash10-0a59-3958000000-f57192615ab610f32def	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Positive-QTOF	splash10-00di-0000090000-ce340e48f0c1c82582ea	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Positive-QTOF	splash10-00di-0000090000-ce340e48f0c1c82582ea	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Positive-QTOF	splash10-053r-0009070000-2c86bfc78962fbd6aa8d	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Positive-QTOF	splash10-03di-0000090000-2a5a4f209f02f40b110f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Positive-QTOF	splash10-03di-0000090000-2a5a4f209f02f40b110f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Positive-QTOF	splash10-03ii-0909090000-c6a9641978779d1182b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Negative-QTOF	splash10-0ue9-0527090000-00cdfe845f15d4b6a661	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Negative-QTOF	splash10-000t-0933010000-de250ac1d1f0d8fcdca2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Negative-QTOF	splash10-00dj-0912000000-3aa31014b1eb3b307c92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Positive-QTOF	splash10-004i-0000090000-add7d9098153c7a00e9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Positive-QTOF	splash10-004i-0000090000-add7d9098153c7a00e9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Positive-QTOF	splash10-004i-0000090000-add7d9098153c7a00e9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Positive-QTOF	splash10-0a4i-0102090000-747370baaa832594f1b2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Positive-QTOF	splash10-0a59-5727790000-91d904d103a37903b33b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Positive-QTOF	splash10-0bu0-3591100000-2da6107e763a64b2df76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 10V, Positive-QTOF	splash10-00di-0000090000-d6cd7cf63c9fb0b8a266	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 20V, Positive-QTOF	splash10-00di-0000090000-d6cd7cf63c9fb0b8a266	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(10:0/10:0/10:0) 40V, Positive-QTOF	splash10-053r-0109070000-6b4138a13a27d3e87308	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(10:0/10:0/10:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003134

KNApSAcK ID

Not Available

Chemspider ID

62521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5532

PubChem Compound

69310

PDB ID

Not Available

ChEBI ID

77388

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1368221

References

Synthesis Reference

Selmi, B.; Gontier, E.; Ergan, F.; Thomas, D. Effects of fatty acid chain length and unsaturation number on triglyceride synthesis catalyzed by immobilized lipase in solvent-free medium. Enzyme and Microbial Technology (1998), 23(3/4), 182-186.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Troller JA, Bozeman MA: Isolation and characterization of a staphylococcal lipase. Appl Microbiol. 1970 Sep;20(3):480-4. [PubMed:5485729 ]
Fujikawa H, Ibe A, Wauke T, Morozumi S, Mori H: Flavor production from edible oils and their constituents by Penicillium corylophilum. Shokuhin Eiseigaku Zasshi. 2002 Jun;43(3):160-4. [PubMed:12238154 ]
Tetrick MA, Greer FR, Benevenga NJ: Blood D-(-)-3-hydroxybutyrate concentrations after oral administration of trioctanoin, trinonanoin, or tridecanoin to newborn rhesus monkeys (Macaca mulatta). Comp Med. 2010 Dec;60(6):486-90. [PubMed:21262136 ]
Kuksis A, Stachnyk O, Holub BJ: Improved quantitation of plasma lipids by direct gas-liquid chromatography. J Lipid Res. 1969 Nov;10(6):660-7. [PubMed:5348124 ]
Kuksis A, Marai L: Determination of the complete structure of natural lecithins. Lipids. 1967 May;2(3):217-24. [PubMed:17805770 ]
Brasiello A, Crescitelli S, Milano G: Development of a coarse-grained model for simulations of tridecanoin liquid-solid phase transitions. Phys Chem Chem Phys. 2011 Oct 6;13(37):16618-28. doi: 10.1039/c1cp20604d. Epub 2011 Aug 22. [PubMed:21858376 ]
Litchfield C, Miller E, Harlow RD, Reiser R: The triglyceride composition of 17 seed fats rich in octanoic, decanoic, or lauric acid. Lipids. 1967 Jul;2(4):345-50. [PubMed:17805764 ]
Straarup EM, Danielsen V, Hoy CE, Jakobsen K: Dietary structured lipids for post-weaning piglets: fat digestibility, nitrogen retention and fatty acid profiles of tissues. J Anim Physiol Anim Nutr (Berl). 2006 Apr;90(3-4):124-35. [PubMed:16519757 ]
Straarup EM, Hoy CE: Structured lipids improve fat absorption in normal and malabsorbing rats. J Nutr. 2000 Nov;130(11):2802-8. [PubMed:11053524 ]

Only showing the first 10 proteins. There are 26 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. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

Enzyme Details

10. Lipoprotein lipase

General function:: Involved in catalytic activity
Specific function:: The primary function of this lipase is the hydrolysis of triglycerides of circulating chylomicrons and very low density lipoproteins (VLDL). Binding to heparin sulfate proteogylcans at the cell surface is vital to the function. The apolipoprotein, APOC2, acts as a coactivator of LPL activity in the presence of lipids on the luminal surface of vascular endothelium (By similarity).
Gene Name:: LPL
Uniprot ID:: P06858
Molecular weight:: 53162.07

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

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters

Showing metabocard for TG(10:0/10:0/10:0) (HMDB0000548)

MOL for HMDB0000548 (TG(10:0/10:0/10:0))

3D MOL for HMDB0000548 (TG(10:0/10:0/10:0))

3D SDF for HMDB0000548 (TG(10:0/10:0/10:0))

3D-SDF for HMDB0000548 (TG(10:0/10:0/10:0))

PDB for HMDB0000548 (TG(10:0/10:0/10:0))

3D PDB for HMDB0000548 (TG(10:0/10:0/10:0))

SMILES for HMDB0000548 (TG(10:0/10:0/10:0))

INCHI for HMDB0000548 (TG(10:0/10:0/10:0))

Structure for HMDB0000548 (TG(10:0/10:0/10:0))

3D Structure for HMDB0000548 (TG(10:0/10:0/10:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters