NP-MRD: Showing NP-Card for TG(18:0/18:0/18:0) (NP0000469)

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Record Information

Version

2.0

Created at

2006-12-06 15:50:25 UTC

Updated at

2025-02-11 15:47:21 UTC

NP-MRD ID

NP0000469

Natural Product DOI

https://doi.org/10.57994/2613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TG(18:0/18:0/18:0)

Description

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

Structure

MOL SDF PDB SMILES InChI

TG(18:0/18:0/18:0)
  Mrv1652303302019432D          

 64 63  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
   21.2601   -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
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    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   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -8.1444    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
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -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
 46  5  1  0  0  0  0
 27  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

TG(18:0/18:0/18:0)
  Mrv1652303302019432D          

 64 63  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
   21.2601   -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
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    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   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -8.1444    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
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -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
 46  5  1  0  0  0  0
 27  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000469

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

> <INCHI_KEY>
DCXXMTOCNZCJGO-UHFFFAOYSA-N

> <FORMULA>
C57H110O6

> <MOLECULAR_WEIGHT>
891.4797

> <EXACT_MASS>
890.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.400535970266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
21.591559674333332

> <ALOGPS_LOGS>
-7.90

> <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>
268.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(18:0/18:0/18:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         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      39.686 -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      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.543 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.210 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.877 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.544 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.690 -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   46                                                       
CONECT    6    2   27                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END

View in JSmol

Synonyms

Value	Source
2,3-Di(octadecanoyloxy)propyl octadecanoate	ChEBI
Glyceryl tristearate	ChEBI
Stearic acid triglycerin ester	ChEBI
Stearin	ChEBI
Trioctadecanoin	ChEBI
Trioctadecanoylglycerol	ChEBI
Tristearin	ChEBI
Tristearoyl-sn-glycerol	ChEBI
2,3-Di(octadecanoyloxy)propyl octadecanoic acid	Generator
Glyceryl tristearic acid	Generator
Stearate triglycerin ester	Generator
1-Stearoyl-2-stearoyl-3-stearoyl-glycerol	HMDB
TAG(18:0/18:0/18:0)	HMDB
TAG(54:0)	HMDB
TG(54:0)	HMDB
Tracylglycerol(18:0/18:0/18:0)	HMDB
Tracylglycerol(54:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Stearic acid triglyceride	HMDB
Tristearoylglycerol	HMDB
1-Octadecanoyl-2-octadecanoyl-3-octadecanoyl-glycerol	HMDB
TG(18:0/18:0/18:0)	Lipid Annotator

Chemical Formula

C₅₇H₁₁₀O₆

Average Mass

891.4797 Da

Monoisotopic Mass

890.83024 Da

IUPAC Name

1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

stearin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

InChI Key

DCXXMTOCNZCJGO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CDCl₃, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus		FooDB
Actinidia chinensis		FooDB
Agaricus bisporus		FooDB
Agave		FooDB
Allium ampeloprasum		FooDB
Allium ascalonicum		FooDB
Allium cepa		FooDB
Allium cepa L.		FooDB
Allium fistulosum		FooDB
Allium sativum		FooDB
Allium schoenoprasum		FooDB
Allium tuberosum		FooDB
Aloysia triphylla		FooDB
Amaranthus		FooDB
Amelanchier alnifolia		FooDB
Anacardium occidentale		FooDB
Ananas comosus		FooDB
Anethum graveolens		FooDB
Angelica keiskei		FooDB
Annona cherimola		FooDB
Annona muricata		FooDB
Annona reticulata		FooDB
Annona squamosa		FooDB
Anthriscus cerefolium		FooDB
Aphis gossypii		LOTUS database
Apium graveolens		FooDB
Apium graveolens var. dulce		FooDB
Apium graveolens var. rapaceum		FooDB
Apium graveolens var. secalinum		FooDB
Arachis hypogaea		FooDB
Arctium lappa		FooDB
Armoracia rusticana		FooDB
Artemisia dracunculus		FooDB
Artemisia vulgaris		FooDB
Artocarpus altilis		FooDB
Artocarpus heterophyllus		FooDB
Asparagus officinalis		FooDB
Attalea speciosa		FooDB
Auricularia auricula-judae		FooDB
Auricularia polytricha		FooDB
Avena sativa L.		FooDB
Averrhoa carambola		FooDB
Basella alba		FooDB
Benincasa hispida		FooDB
Bertholletia excelsa		FooDB
Beta vulgaris		FooDB
Beta vulgaris ssp. cicla		FooDB
Borago officinalis		FooDB
Brassica alboglabra		FooDB
Brassica juncea		FooDB
Brassica napus		FooDB
Brassica napus var. napus		FooDB
Brassica oleracea		FooDB
Brassica oleracea var. botrytis		FooDB
Brassica oleracea var. capitata		FooDB
Brassica oleracea var. gemmifera		FooDB
Brassica oleracea var. gongylodes		FooDB
Brassica oleracea var. italica		FooDB
Brassica oleracea var. sabauda		FooDB
Brassica oleracea var. viridis		FooDB
Brassica rapa		FooDB
Brassica rapa ssp. chinensis		FooDB
Brassica rapa var. pekinensis		FooDB
Brassica rapa var. rapa		FooDB
Brassica ruvo		FooDB
Brosimum alicastrum		FooDB
Byrsonima crassifolia		FooDB
Cajanus cajan		FooDB
Canarium ovatum		FooDB
Cantharellus cibarius		FooDB
Capparis spinosa		FooDB
Capsicum annuum		FooDB
Capsicum annuum L.		FooDB
Capsicum annuum var. annuum		FooDB
Capsicum chinense		FooDB
Capsicum pubescens		FooDB
Carica papaya L.		FooDB
Carissa macrocarpa		FooDB
Carthamus tinctorius		FooDB
Carum carvi		FooDB
Carya		FooDB
Carya illinoinensis		FooDB
Castanea		FooDB
Castanea crenata		FooDB
Castanea mollissima		FooDB
Castanea sativa		FooDB
Ceratonia siliqua		FooDB
Chamaemelum nobile		FooDB
Chamerion angustifolium		FooDB
Chenopodium album		FooDB
Chenopodium quinoa		FooDB
Chrysanthemum coronarium		FooDB
Cicer arietinum		FooDB
Cichorium endivia		FooDB
Cichorium intybus		FooDB
Cinnamomum		FooDB
Cinnamomum aromaticum		FooDB
Cinnamomum verum		FooDB
Cirsium		FooDB
Citrullus lanatus		FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)		FooDB
Citrus aurantiifolia		FooDB
Citrus latifolia		FooDB
Citrus limon		FooDB
Citrus maxima		FooDB
Citrus paradisi		FooDB
Citrus reticulata		FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)		FooDB
Cocos nucifera		FooDB
Coffea arabica L.		FooDB
Coffea canephora		FooDB
Colocasia esculenta		FooDB
Corchorus olitorius		FooDB
Coriandrum sativum L.		FooDB
Corylus		FooDB
Corylus avellana		FooDB
Crateva religiosa		FooDB
Crocus sativus		FooDB
Cucumis melo		FooDB
Cucumis metuliferus		FooDB
Cucumis sativus L.		FooDB
Cucurbita		FooDB
Cucurbita maxima		FooDB
Cucurbita moschata		FooDB
Cuminum cyminum		FooDB
Curcuma longa		FooDB
Cydonia oblonga		FooDB
Cymbopogon citratus		FooDB
Cynara cardunculus		FooDB
Cynara scolymus		FooDB
Daucus carota		FooDB
Daucus carota ssp. sativus		FooDB
Dimocarpus longan		FooDB
Dioscorea		FooDB
Dioscorea pentaphylla		FooDB
Diospyros		FooDB
Diospyros kaki		FooDB
Diospyros virginiana		FooDB
Durio zibethinus		FooDB
Dysphania ambrosioides		FooDB
Elaeis		FooDB
Eleocharis dulcis		FooDB
Elettaria cardamomum		FooDB
Empetrum nigrum		FooDB
Eragrostis tef		FooDB
Eriobotrya japonica		FooDB
Eruca vesicaria subsp. Sativa		FooDB
Eugenia javanica		FooDB
Eugenia uniflora		FooDB
Eutrema japonicum		FooDB
Fagopyrum esculentum		FooDB
Fagopyrum tataricum		FooDB
Fagus		FooDB
Feijoa sellowiana		FooDB
Ficus carica		FooDB
Flammulina velutipes		FooDB
Foeniculum vulgare		FooDB
Fragaria x ananassa		FooDB
Garcinia mangostana		FooDB
Gaylussacia baccata		FooDB
Ginkgo biloba		FooDB
Glycine max		FooDB
Gossypium		FooDB
Grifola frondosa		FooDB
Hedysarum alpinum		FooDB
Helianthus annuus L.		FooDB
Helianthus tuberosus		FooDB
Hibiscus sabbariffa		FooDB
Hippophae rhamnoides		FooDB
Hordeum vulgare		FooDB
Hyssopus officinalis L.		FooDB
Illicium verum		FooDB
Ipomoea aquatica		FooDB
Ipomoea batatas		FooDB
Juglans		FooDB
Juglans ailanthifolia		FooDB
Juglans cinerea		FooDB
Juglans nigra L.		FooDB
Juglans regia		FooDB
Lablab purpureus		FooDB
Lachnanthes caroliniana		LOTUS database
Lactuca sativa		FooDB
Lagenaria siceraria		FooDB
Lathyrus sativus		FooDB
Laurus nobilis L.		FooDB
Lens culinaris		FooDB
Lentinus edodes		FooDB
Lepidium sativum		FooDB
Levisticum officinale		FooDB
Linum usitatissimum		FooDB
Litchi chinensis		FooDB
Luffa aegyptiaca		FooDB
Lupinus		FooDB
Lupinus albus		FooDB
Macadamia		FooDB
Macadamia tetraphylla		FooDB
Malpighia emarginata		FooDB
Malus		FooDB
Malus pumila		FooDB
Mammea americana		FooDB
Mangifera indica		FooDB
Manihot esculenta		FooDB
Manilkara zapota		FooDB
Maranta arundinacea		FooDB
Matricaria recutita		FooDB
Matteuccia struthiopteris		FooDB
Medicago sativa		FooDB
Melissa officinalis L.		FooDB
Mentha		FooDB
Mentha aquatica		FooDB
Mentha arvensis		FooDB
Mentha spicata		FooDB
Mentha x piperita		FooDB
Mespilus germanica		FooDB
Metroxylon sagu		FooDB
Momordica charantia		FooDB
Morchellaceae		FooDB
Morella rubra		FooDB
Moringa oleifera		FooDB
Morus		FooDB
Morus nigra		FooDB
Musa acuminata		FooDB
Musa x paradisiaca		FooDB
Myrica		FooDB
Myristica fragrans		FooDB
Nelumbo		FooDB
Nelumbo nucifera		FooDB
Nephelium lappaceum		FooDB
Nuphar lutea		FooDB
Ocimum basilicum		FooDB
Oenothera biennis		FooDB
Olea europaea		FooDB
Opuntia		FooDB
Opuntia cochenillifera		FooDB
Opuntia macrorhiza		FooDB
Origanum majorana		FooDB
Origanum onites		FooDB
Origanum vulgare		FooDB
Origanum X majoricum		FooDB
Oryza rufipogon		FooDB
Oryza sativa		FooDB
Pachyrhizus erosus		FooDB
Panax ginseng		FooDB
Pangium edule		FooDB
Panicum miliaceum		FooDB
Passiflora edulis		FooDB
Pastinaca sativa		FooDB
Pediomelum esculentum		FooDB
Perideridia oregana		FooDB
Persea americana		FooDB
Petasites japonicus		FooDB
Petroselinum crispum		FooDB
Phaseolus coccineus		FooDB
Phaseolus lunatus		FooDB
Phaseolus vulgaris		FooDB
Phoenix dactylifera		FooDB
Photinia melanocarpa		FooDB
Phyllostachys edulis		FooDB
Physalis		FooDB
Physalis philadelphica var. immaculata		FooDB
Phytolacca americana		FooDB
Pimenta dioica		FooDB
Pimpinella anisum		FooDB
Pinus		FooDB
Pinus edulis		FooDB
Piper nigrum L.		FooDB
Pistacia vera		FooDB
Pisum sativum		FooDB
Pleurotus ostreatus		FooDB
Polygonum alpinum		FooDB
Portulaca oleracea		FooDB
Pouteria sapota		FooDB
Prunus armeniaca		FooDB
Prunus avium		FooDB
Prunus avium L.		FooDB
Prunus cerasus		FooDB
Prunus domestica		FooDB
Prunus dulcis		FooDB
Prunus persica		FooDB
Prunus persica var. nucipersica		FooDB
Prunus persica var. persica		FooDB
Prunus tomentosa		FooDB
Prunus virginiana		FooDB
Psidium cattleianum		FooDB
Psidium guajava		FooDB
Psophocarpus tetragonolobus		FooDB
Punica granatum		FooDB
Pyrus communis		FooDB
Pyrus pyrifolia		FooDB
Quercus		FooDB
Raphanus sativus		FooDB
Raphanus sativus var. longipinnatus		FooDB
Raphanus sativus var. sativus		FooDB
Rheum rhabarbarum		FooDB
Ribes aureum		FooDB
Ribes glandulosum		FooDB
Ribes nigrum		FooDB
Ribes rubrum		FooDB
Ribes uva-crispa		FooDB
Rosa		FooDB
Rubus arcticus		FooDB
Rubus chamaemorus		FooDB
Rubus idaeus		FooDB
Rubus occidentalis		FooDB
Rubus spectabilis		FooDB
Rumex		FooDB
Rumex acetosa		FooDB
Rumex articus		FooDB
Sagittaria latifolia		FooDB
Salix pulchra		FooDB
Salvia elegans		FooDB
Salvia hispanica		FooDB
Salvia officinalis		FooDB
Salvia rosmarinus		FooDB
Sambucus nigra		FooDB
Sambucus nigra L.		FooDB
Satureja hortensis L.		FooDB
Satureja montana		FooDB
Sciadopitys verticillata		LOTUS database
Scorzonera hispanica		FooDB
Secale cereale		FooDB
Sechium edule		FooDB
Sesamum indicum		FooDB
Sesbania bispinosa		FooDB
Sinapis alba		FooDB
Sisymbrium		FooDB
Solanum lycopersicum		FooDB
Solanum lycopersicum var. cerasiforme		FooDB
Solanum lycopersicum var. lycopersicum		FooDB
Solanum melongena		FooDB
Solanum quitoense		FooDB
Solanum tuberosum		FooDB
Sorbus aucuparia		FooDB
Sorghum bicolor		FooDB
Spinacia oleracea		FooDB
Syzygium aromaticum		FooDB
Syzygium cumini		FooDB
Syzygium jambos		FooDB
Tamarindus indica		FooDB
Taraxacum officinale		FooDB
Tetragonia tetragonioides		FooDB
Thelesperma		FooDB
Thymus pulegioides		FooDB
Thymus vulgaris		FooDB
Tilia cordata		FooDB
Tilia L.		FooDB
Tragopogon porrifolius		FooDB
Trigonella foenum-graecum		FooDB
Triticum		FooDB
Triticum aestivum		FooDB
Triticum durum		FooDB
Triticum spelta		FooDB
Triticum turanicum		FooDB
Typha angustifolia		FooDB
Vaccinium		FooDB
Vaccinium angustifolium		FooDB
Vaccinium angustifolium X Vaccinium corymbosum		FooDB
Vaccinium arboreum		FooDB
Vaccinium corymbosum		FooDB
Vaccinium deliciosum		FooDB
Vaccinium elliottii		FooDB
Vaccinium macrocarpon		FooDB
Vaccinium myrtilloides		FooDB
Vaccinium myrtillus		FooDB
Vaccinium ovalifolium		FooDB
Vaccinium ovatum		FooDB
Vaccinium oxycoccos		FooDB
Vaccinium parvifolium		FooDB
Vaccinium reticulatum		FooDB
Vaccinium stamineum		FooDB
Vaccinium uliginosum		FooDB
Vaccinium vitis-idaea		FooDB
Valerianella locusta		FooDB
Vanilla		FooDB
Verbena officinalis		FooDB
Viburnum edule		FooDB
Vicia faba		FooDB
Vigna aconitifolia		FooDB
Vigna angularis		FooDB
Vigna mungo		FooDB
Vigna radiata		FooDB
Vigna umbellata		FooDB
Vigna unguiculata		FooDB
Vigna unguiculata ssp. cylindrica		FooDB
Vigna unguiculata ssp. unguiculata		FooDB
Vigna unguiculata var. sesquipedalis		FooDB
Vitis		FooDB
Vitis aestivalis		FooDB
Vitis labrusca		FooDB
Vitis rotundifolia		FooDB
Vitis vinifera L.		FooDB
Xanthosoma sagittifolium		FooDB
Zea mays L.		FooDB
Zingiber officinale		FooDB
Zizania		FooDB
Zizania aquatica		FooDB
Ziziphus zizyphus		FooDB

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:45956 )
Triacylglycerols (LMGL03010002 )

Physical Properties

State

Solid

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.68	ALOGPS
logP	21.59	ChemAxon
logS	-7.9	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	56	ChemAxon
Refractivity	268.9 m³·mol⁻¹	ChemAxon
Polarizability	122.4 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

HMDB0005393

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002912

KNApSAcK ID

Not Available

Chemspider ID

10673

KEGG Compound ID

C00422

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Stearin

METLIN ID

4701

PubChem Compound

11146

PDB ID

Not Available

ChEBI ID

45956

Good Scents ID

Not Available

References

General References

Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. doi: 10.1016/s0021-9673(01)01048-2. [PubMed:11556330 ]
Fauzi SH, Rashid NA, Omar Z: Effects of chemical interesterification on the physicochemical, microstructural and thermal properties of palm stearin, palm kernel oil and soybean oil blends. Food Chem. 2013 Apr 15;137(1-4):8-17. doi: 10.1016/j.foodchem.2012.09.086. Epub 2012 Oct 12. [PubMed:23199984 ]
Latip RA, Lee YY, Tang TK, Phuah ET, Tan CP, Lai OM: Physicochemical properties and crystallisation behaviour of bakery shortening produced from stearin fraction of palm-based diacyglycerol blended with various vegetable oils. Food Chem. 2013 Dec 15;141(4):3938-46. doi: 10.1016/j.foodchem.2013.05.114. Epub 2013 Jun 11. [PubMed:23993569 ]

Showing NP-Card for TG(18:0/18:0/18:0) (NP0000469)

MOL for NP0000469 (TG(18:0/18:0/18:0))

3D MOL for NP0000469 (TG(18:0/18:0/18:0))

3D SDF for NP0000469 (TG(18:0/18:0/18:0))

3D-SDF for NP0000469 (TG(18:0/18:0/18:0))

PDB for NP0000469 (TG(18:0/18:0/18:0))

3D PDB for NP0000469 (TG(18:0/18:0/18:0))

SMILES for NP0000469 (TG(18:0/18:0/18:0))

INCHI for NP0000469 (TG(18:0/18:0/18:0))

Structure for NP0000469 (TG(18:0/18:0/18:0))

3D Structure for NP0000469 (TG(18:0/18:0/18:0))