NP-MRD: Showing NP-Card for TG(10:0/10:0/10:0) (NP0000274)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-08-19 23:58:00 UTC

NP-MRD ID

NP0000274

Secondary Accession Numbers

None

Natural Product 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
  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
 36 37  1  0
 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
 24 74  1  0
 24 75  1  0
 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>
NP0000274

> <DATABASE_NAME>
NP-MRD

> <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
   -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
  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
 36 37  1  0
 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
 24 74  1  0
 24 75  1  0
 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

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
    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
  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
 36 37  1  0
 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
 24 74  1  0
 24 75  1  0
 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

View in JSmol View NMR Assignments

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 Mass

554.8530 Da

Monoisotopic Mass

554.45464 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Umbellularia californica	LOTUS Database	35616633

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 )

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	8.78	ALOGPS
logP	10.92	ChemAxon
logS	-7.5	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

External Links

HMDB ID

HMDB0000548

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1368221

References

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 ]

Showing NP-Card for TG(10:0/10:0/10:0) (NP0000274)

MOL for NP0000274 (TG(10:0/10:0/10:0))

3D MOL for NP0000274 (TG(10:0/10:0/10:0))

3D SDF for NP0000274 (TG(10:0/10:0/10:0))

3D-SDF for NP0000274 (TG(10:0/10:0/10:0))

PDB for NP0000274 (TG(10:0/10:0/10:0))

3D PDB for NP0000274 (TG(10:0/10:0/10:0))

SMILES for NP0000274 (TG(10:0/10:0/10:0))

INCHI for NP0000274 (TG(10:0/10:0/10:0))

Structure for NP0000274 (TG(10:0/10:0/10:0))

3D Structure for NP0000274 (TG(10:0/10:0/10:0))