MiMeDB: Showing metabocard for TG(16:1(9Z)/16:1(9Z)/22:0) (MMDBc0033361)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:27 UTC

Update Date

2024-04-30 20:05:47 UTC

Metabolite ID

MMDBc0033361

Metabolite Identification

Common Name

TG(16:1(9Z)/16:1(9Z)/22:0)

Description

TG(22:0/16:1(9Z)/16:1(9Z)) is a dipalmitoleic acid triglyceride. Triglycerides (TGs or TAGs) 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 trimesters 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(22:0/16:1(9Z)/16:1(9Z)), in particular, consists of one chain of behenic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of palmitoleic 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


  Mrv1652304052016072D          

 68 67  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8104    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0960    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0960    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    1.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 54 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 49  1  0  0  0  0
 56 50  1  0  0  0  0
 57 51  1  0  0  0  0
 58 55  2  0  0  0  0
 59 56  2  0  0  0  0
 60 57  2  0  0  0  0
 61 52  1  0  0  0  0
 61 55  1  0  0  0  0
 62 53  1  0  0  0  0
 62 56  1  0  0  0  0
 54 63  1  6  0  0  0
 63 57  1  0  0  0  0
 64 20  1  0  0  0  0
 65 21  1  0  0  0  0
 66 23  1  0  0  0  0
 67 24  1  0  0  0  0
 54 68  1  6  0  0  0
M  END

HMDB0046459
     RDKit          3D
TG(22:0/16:1(9Z)/16:1(9Z))
169168  0  0  0  0  0  0  0  0999 V2000
    6.7715   -3.7075   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -4.5967   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -3.9834   -2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -2.6228   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097   -2.0375   -3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -0.6657   -4.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    0.1398   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    0.6372   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.4534   -3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.2429   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.5710   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.1355   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.7170    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.0118    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.8016    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    2.0773    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    2.0985    0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    3.1666    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    4.3313    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    5.4488    2.4321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9227    6.5988    3.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    6.3454    4.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    6.1797    5.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    6.3150    4.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    5.8736    6.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    5.2011    7.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    5.6477    8.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    5.7790    6.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    4.4717    6.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    3.3387    7.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.0654    6.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    1.6846    5.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4554    4.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.6992    5.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.9777    4.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.7961    3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -3.0919    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -2.7900    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -3.9575    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -3.5710   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -4.6896   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -4.2271   -3.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -5.3291   -4.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -4.7812   -5.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -3.6209   -5.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    5.8378    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    5.6011   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    4.7829    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.2438   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    5.8992   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    4.6551   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    3.4110   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.1990   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.9825   -2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.2860   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.7128   -3.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -1.8620   -4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -2.8572   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -4.1884   -3.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -4.9820   -4.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -5.3371   -3.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -6.1369   -2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -7.4330   -2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688   -4.2477    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -3.4065    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -2.8271   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -5.5859   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -4.6901   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0267   -3.8579   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -4.6546   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -2.6750   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -1.9538   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -1.8701   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304052016072D          

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M  END
> <DATABASE_ID>
MMDBc0033361

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h20-21,23-24,54H,4-19,22,25-53H2,1-3H3/b23-20-,24-21-/t54-/m1/s1

> <INCHI_KEY>
GOLXXQRKCMOJGT-KXSDLMDJSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.4479

> <EXACT_MASS>
886.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.95669823825565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
271.12949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0046459
     RDKit          3D
TG(22:0/16:1(9Z)/16:1(9Z))
169168  0  0  0  0  0  0  0  0999 V2000
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   -5.2354   -2.6913   -5.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845   -3.5093   -7.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    6.1499   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    7.4026   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    6.1433   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    6.7460   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    4.6757   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5058    3.2209   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    3.4929   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    2.1726   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3613   -3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.1253   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.8547   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.9915   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.0121   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    0.0170   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.0033   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -2.5105   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.0257   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -4.0909   -3.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -4.7934   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -4.5554   -5.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -5.9657   -4.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -4.4936   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -6.0286   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -6.4018   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.5618   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -8.1196   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -7.9152   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -7.3428   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-20         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.446   6.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.775   0.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      71.113   7.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.441  -0.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      71.113   8.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.107   0.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      69.779   9.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.774  -0.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      69.779  11.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.440   0.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      68.445  11.797   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.106  -0.523   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      68.445  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.773   0.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      67.111  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.773   1.787   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      65.778  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.106   2.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      64.444  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.106   4.097   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      63.110  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.440   4.867   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      61.777  14.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.440   6.407   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.443  13.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.774   7.177   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      59.109  14.107   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      49.774   8.717   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      57.776  13.337   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      51.107   9.487   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.442  14.107   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      51.107  11.027   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      56.442  15.647   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      55.108  13.337   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      49.774  13.337   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      52.441  11.797   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      69.779  14.107   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      44.439  -0.523   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      67.111  15.647   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      44.439   2.557   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      52.441  14.877   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23   64                                                  
CONECT   21   18   24   65                                                  
CONECT   22   19   25                                                       
CONECT   23   20   31   66                                                  
CONECT   24   21   32   67                                                  
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   33                                                       
CONECT   31   23   34                                                       
CONECT   32   24   36                                                       
CONECT   33   30   35                                                       
CONECT   34   31   37                                                       
CONECT   35   33   38                                                       
CONECT   36   32   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   55                                                       
CONECT   50   47   56                                                       
CONECT   51   48   57                                                       
CONECT   52   54   61                                                       
CONECT   53   54   62                                                       
CONECT   54   52   53   63   68                                             
CONECT   55   49   58   61                                                  
CONECT   56   50   59   62                                                  
CONECT   57   51   60   63                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   52   55                                                       
CONECT   62   53   56                                                       
CONECT   63   54   57                                                       
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   54                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

COMPND    HMDB0046459
HETATM    1  C1  UNL     1       6.772  -3.708  -0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.035  -4.597  -1.400  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.131  -3.983  -2.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.687  -2.623  -2.729  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.810  -2.038  -3.578  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.328  -0.666  -4.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.061   0.140  -2.857  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.873   0.637  -2.579  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.686   0.453  -3.409  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.566  -0.243  -2.648  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.137   0.571  -1.450  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.022  -0.136  -0.701  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.584   0.717   0.493  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.491   0.012   1.220  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.985   0.802   2.413  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.403   2.077   1.902  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.113   2.099   0.641  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.139   3.167   2.486  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.160   4.331   3.035  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.617   5.449   2.432  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.923   6.599   3.344  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.970   6.345   4.692  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.201   6.180   5.494  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.250   6.315   4.883  1.00  0.00           O  
HETATM   25  C21 UNL     1      -0.045   5.874   6.893  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.996   5.201   7.737  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.355   5.648   8.091  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.357   5.779   6.995  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.482   4.472   6.238  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.977   3.339   7.082  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.986   2.065   6.229  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.609   1.685   5.840  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.585   0.455   4.981  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.220  -0.699   5.683  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.118  -1.978   4.872  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.743  -1.796   3.529  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.623  -3.092   2.724  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.215  -2.790   1.375  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.163  -3.958   0.422  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.736  -3.571  -0.925  1.00  0.00           C  
HETATM   41  C37 UNL     1      -4.698  -4.690  -1.917  1.00  0.00           C  
HETATM   42  C38 UNL     1      -5.262  -4.227  -3.251  1.00  0.00           C  
HETATM   43  C39 UNL     1      -5.238  -5.329  -4.274  1.00  0.00           C  
HETATM   44  C40 UNL     1      -5.808  -4.781  -5.572  1.00  0.00           C  
HETATM   45  C41 UNL     1      -4.904  -3.621  -5.972  1.00  0.00           C  
HETATM   46  O5  UNL     1       0.428   5.838   1.131  1.00  0.00           O  
HETATM   47  C42 UNL     1       1.107   5.601  -0.035  1.00  0.00           C  
HETATM   48  O6  UNL     1       2.087   4.783   0.091  1.00  0.00           O  
HETATM   49  C43 UNL     1       0.755   6.244  -1.299  1.00  0.00           C  
HETATM   50  C44 UNL     1      -0.336   5.899  -2.171  1.00  0.00           C  
HETATM   51  C45 UNL     1      -0.475   4.655  -2.936  1.00  0.00           C  
HETATM   52  C46 UNL     1      -0.543   3.411  -2.129  1.00  0.00           C  
HETATM   53  C47 UNL     1      -0.810   2.199  -3.056  1.00  0.00           C  
HETATM   54  C48 UNL     1      -0.908   0.983  -2.212  1.00  0.00           C  
HETATM   55  C49 UNL     1      -1.264  -0.286  -2.962  1.00  0.00           C  
HETATM   56  C50 UNL     1      -0.320  -0.713  -3.979  1.00  0.00           C  
HETATM   57  C51 UNL     1       0.344  -1.862  -4.035  1.00  0.00           C  
HETATM   58  C52 UNL     1       0.159  -2.857  -2.991  1.00  0.00           C  
HETATM   59  C53 UNL     1      -0.374  -4.188  -3.402  1.00  0.00           C  
HETATM   60  C54 UNL     1       0.413  -4.982  -4.365  1.00  0.00           C  
HETATM   61  C55 UNL     1       1.800  -5.337  -3.882  1.00  0.00           C  
HETATM   62  C56 UNL     1       1.776  -6.137  -2.623  1.00  0.00           C  
HETATM   63  C57 UNL     1       1.046  -7.433  -2.754  1.00  0.00           C  
HETATM   64  H1  UNL     1       6.169  -4.248   0.562  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.708  -3.406   0.273  1.00  0.00           H  
HETATM   66  H3  UNL     1       6.189  -2.827  -0.527  1.00  0.00           H  
HETATM   67  H4  UNL     1       7.402  -5.586  -1.070  1.00  0.00           H  
HETATM   68  H5  UNL     1       6.086  -4.690  -2.004  1.00  0.00           H  
HETATM   69  H6  UNL     1       9.027  -3.858  -1.592  1.00  0.00           H  
HETATM   70  H7  UNL     1       8.345  -4.655  -3.111  1.00  0.00           H  
HETATM   71  H8  UNL     1       6.755  -2.675  -3.302  1.00  0.00           H  
HETATM   72  H9  UNL     1       7.613  -1.954  -1.843  1.00  0.00           H  
HETATM   73  H10 UNL     1       9.676  -1.870  -2.920  1.00  0.00           H  
HETATM   74  H11 UNL     1       9.050  -2.702  -4.423  1.00  0.00           H  
HETATM   75  H12 UNL     1       9.175  -0.252  -4.662  1.00  0.00           H  
HETATM   76  H13 UNL     1       7.505  -0.854  -4.730  1.00  0.00           H  
HETATM   77  H14 UNL     1       8.886   0.354  -2.137  1.00  0.00           H  
HETATM   78  H15 UNL     1       6.724   1.247  -1.658  1.00  0.00           H  
HETATM   79  H16 UNL     1       5.230   1.462  -3.683  1.00  0.00           H  
HETATM   80  H17 UNL     1       5.819  -0.088  -4.330  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.720  -0.346  -3.364  1.00  0.00           H  
HETATM   82  H19 UNL     1       4.870  -1.274  -2.346  1.00  0.00           H  
HETATM   83  H20 UNL     1       3.721   1.527  -1.866  1.00  0.00           H  
HETATM   84  H21 UNL     1       4.966   0.806  -0.780  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.453  -1.058  -0.282  1.00  0.00           H  
HETATM   86  H23 UNL     1       2.147  -0.282  -1.335  1.00  0.00           H  
HETATM   87  H24 UNL     1       3.495   0.865   1.123  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.219   1.658   0.068  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.631  -0.107   0.530  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.750  -0.986   1.578  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.199   0.186   2.919  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.802   0.940   3.124  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.268   4.516   2.997  1.00  0.00           H  
HETATM   94  H31 UNL     1       0.076   4.286   4.153  1.00  0.00           H  
HETATM   95  H32 UNL     1       1.727   4.956   2.322  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.202   7.464   3.112  1.00  0.00           H  
HETATM   97  H34 UNL     1       1.955   7.011   3.058  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.256   6.846   7.471  1.00  0.00           H  
HETATM   99  H36 UNL     1       0.961   5.296   7.029  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.027   4.059   7.497  1.00  0.00           H  
HETATM  101  H38 UNL     1      -0.464   5.105   8.778  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.324   6.610   8.696  1.00  0.00           H  
HETATM  103  H40 UNL     1      -2.838   4.928   8.841  1.00  0.00           H  
HETATM  104  H41 UNL     1      -4.380   5.950   7.541  1.00  0.00           H  
HETATM  105  H42 UNL     1      -3.170   6.620   6.357  1.00  0.00           H  
HETATM  106  H43 UNL     1      -2.558   4.202   5.741  1.00  0.00           H  
HETATM  107  H44 UNL     1      -4.268   4.658   5.445  1.00  0.00           H  
HETATM  108  H45 UNL     1      -5.010   3.541   7.457  1.00  0.00           H  
HETATM  109  H46 UNL     1      -3.259   3.192   7.938  1.00  0.00           H  
HETATM  110  H47 UNL     1      -4.432   1.264   6.878  1.00  0.00           H  
HETATM  111  H48 UNL     1      -4.651   2.235   5.359  1.00  0.00           H  
HETATM  112  H49 UNL     1      -2.096   2.506   5.306  1.00  0.00           H  
HETATM  113  H50 UNL     1      -2.006   1.532   6.771  1.00  0.00           H  
HETATM  114  H51 UNL     1      -1.530   0.220   4.700  1.00  0.00           H  
HETATM  115  H52 UNL     1      -3.117   0.647   4.008  1.00  0.00           H  
HETATM  116  H53 UNL     1      -4.312  -0.457   5.827  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.698  -0.831   6.648  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.522  -2.833   5.411  1.00  0.00           H  
HETATM  119  H56 UNL     1      -2.020  -2.171   4.680  1.00  0.00           H  
HETATM  120  H57 UNL     1      -4.809  -1.519   3.561  1.00  0.00           H  
HETATM  121  H58 UNL     1      -3.200  -0.979   2.971  1.00  0.00           H  
HETATM  122  H59 UNL     1      -2.562  -3.359   2.636  1.00  0.00           H  
HETATM  123  H60 UNL     1      -4.149  -3.916   3.234  1.00  0.00           H  
HETATM  124  H61 UNL     1      -5.242  -2.393   1.504  1.00  0.00           H  
HETATM  125  H62 UNL     1      -3.613  -1.964   0.940  1.00  0.00           H  
HETATM  126  H63 UNL     1      -4.828  -4.751   0.854  1.00  0.00           H  
HETATM  127  H64 UNL     1      -3.123  -4.276   0.308  1.00  0.00           H  
HETATM  128  H65 UNL     1      -4.098  -2.731  -1.299  1.00  0.00           H  
HETATM  129  H66 UNL     1      -5.758  -3.160  -0.820  1.00  0.00           H  
HETATM  130  H67 UNL     1      -5.299  -5.548  -1.599  1.00  0.00           H  
HETATM  131  H68 UNL     1      -3.667  -5.058  -2.072  1.00  0.00           H  
HETATM  132  H69 UNL     1      -6.273  -3.805  -3.112  1.00  0.00           H  
HETATM  133  H70 UNL     1      -4.630  -3.393  -3.636  1.00  0.00           H  
HETATM  134  H71 UNL     1      -5.805  -6.218  -3.966  1.00  0.00           H  
HETATM  135  H72 UNL     1      -4.175  -5.625  -4.438  1.00  0.00           H  
HETATM  136  H73 UNL     1      -5.858  -5.518  -6.374  1.00  0.00           H  
HETATM  137  H74 UNL     1      -6.802  -4.320  -5.360  1.00  0.00           H  
HETATM  138  H75 UNL     1      -3.869  -3.852  -5.662  1.00  0.00           H  
HETATM  139  H76 UNL     1      -5.235  -2.691  -5.443  1.00  0.00           H  
HETATM  140  H77 UNL     1      -4.985  -3.509  -7.061  1.00  0.00           H  
HETATM  141  H78 UNL     1       1.720   6.150  -1.957  1.00  0.00           H  
HETATM  142  H79 UNL     1       0.812   7.403  -1.143  1.00  0.00           H  
HETATM  143  H80 UNL     1      -1.358   6.143  -1.652  1.00  0.00           H  
HETATM  144  H81 UNL     1      -0.396   6.746  -2.985  1.00  0.00           H  
HETATM  145  H82 UNL     1      -1.401   4.676  -3.608  1.00  0.00           H  
HETATM  146  H83 UNL     1       0.348   4.553  -3.725  1.00  0.00           H  
HETATM  147  H84 UNL     1       0.506   3.221  -1.762  1.00  0.00           H  
HETATM  148  H85 UNL     1      -1.292   3.493  -1.353  1.00  0.00           H  
HETATM  149  H86 UNL     1      -0.032   2.173  -3.818  1.00  0.00           H  
HETATM  150  H87 UNL     1      -1.805   2.361  -3.538  1.00  0.00           H  
HETATM  151  H88 UNL     1      -1.672   1.125  -1.428  1.00  0.00           H  
HETATM  152  H89 UNL     1       0.072   0.855  -1.687  1.00  0.00           H  
HETATM  153  H90 UNL     1      -1.619  -0.992  -2.227  1.00  0.00           H  
HETATM  154  H91 UNL     1      -2.212   0.012  -3.538  1.00  0.00           H  
HETATM  155  H92 UNL     1      -0.148   0.017  -4.796  1.00  0.00           H  
HETATM  156  H93 UNL     1       1.012  -2.003  -4.885  1.00  0.00           H  
HETATM  157  H94 UNL     1      -0.451  -2.511  -2.142  1.00  0.00           H  
HETATM  158  H95 UNL     1       1.197  -3.026  -2.545  1.00  0.00           H  
HETATM  159  H96 UNL     1      -1.411  -4.091  -3.808  1.00  0.00           H  
HETATM  160  H97 UNL     1      -0.491  -4.793  -2.473  1.00  0.00           H  
HETATM  161  H98 UNL     1       0.479  -4.555  -5.385  1.00  0.00           H  
HETATM  162  H99 UNL     1      -0.120  -5.966  -4.498  1.00  0.00           H  
HETATM  163  HA0 UNL     1       2.483  -4.494  -3.819  1.00  0.00           H  
HETATM  164  HA1 UNL     1       2.212  -6.029  -4.678  1.00  0.00           H  
HETATM  165  HA2 UNL     1       2.845  -6.402  -2.385  1.00  0.00           H  
HETATM  166  HA3 UNL     1       1.426  -5.562  -1.741  1.00  0.00           H  
HETATM  167  HA4 UNL     1       1.574  -8.120  -3.438  1.00  0.00           H  
HETATM  168  HA5 UNL     1       1.052  -7.915  -1.730  1.00  0.00           H  
HETATM  169  HA6 UNL     1      -0.020  -7.343  -3.004  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8    8   77
CONECT    8    9   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   93   94
CONECT   20   21   46   95
CONECT   21   22   96   97
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   98   99
CONECT   26   27  100  101
CONECT   27   28  102  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40  126  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43  132  133
CONECT   43   44  134  135
CONECT   44   45  136  137
CONECT   45  138  139  140
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  141  142
CONECT   50   51  143  144
CONECT   51   52  145  146
CONECT   52   53  147  148
CONECT   53   54  149  150
CONECT   54   55  151  152
CONECT   55   56  153  154
CONECT   56   57   57  155
CONECT   57   58  156
CONECT   58   59  157  158
CONECT   59   60  159  160
CONECT   60   61  161  162
CONECT   61   62  163  164
CONECT   62   63  165  166
CONECT   63  167  168  169
END

HMDB0046459
     RDKit          3D
TG(22:0/16:1(9Z)/16:1(9Z))
169168  0  0  0  0  0  0  0  0999 V2000
    6.7715   -3.7075   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -4.5967   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -3.9834   -2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -2.6228   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097   -2.0375   -3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -0.6657   -4.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    0.1398   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    0.6372   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.4534   -3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.2429   -2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.5710   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.1355   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.7170    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.0118    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.8016    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    2.0773    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    2.0985    0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    3.1666    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    4.3313    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    5.4488    2.4321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9227    6.5988    3.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    6.3454    4.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    6.1797    5.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    6.3150    4.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    5.8736    6.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    5.2011    7.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    5.6477    8.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    5.7790    6.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    4.4717    6.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    3.3387    7.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.0654    6.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    1.6846    5.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4554    4.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.6992    5.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -1.9777    4.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.7961    3.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -3.0919    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -2.7900    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -3.9575    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -3.5710   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -4.6896   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -4.2271   -3.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -5.3291   -4.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077   -4.7812   -5.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -3.6209   -5.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    5.8378    1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    5.6011   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    4.7829    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.2438   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    5.8992   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    4.6551   -2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
TAG(22:0/16:1/16:1)	HMDB
Triacylglycerol	HMDB
TG(54:2)	HMDB
TG(22:0/16:1/16:1)	HMDB
Triglyceride	HMDB
Tracylglycerol(54:2)	HMDB
Tracylglycerol(22:0/16:1/16:1)	HMDB
1-Behenoyl-2-palmitoleoyl-3-palmitoleoyl-glycerol	HMDB
1-Docosanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-glycerol	HMDB
TAG(54:2)	HMDB
TG(22:0/16:1(9Z)/16:1(9Z))	Lipid Annotator

Molecular Formula

C₅₇H₁₀₆O₆

Average Mass

887.4479

Monoisotopic Mass

886.798941124

IUPAC Name

(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

Traditional Name

(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC

InChI Identifier

InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h20-21,23-24,54H,4-19,22,25-53H2,1-3H3/b23-20-,24-21-/t54-/m1/s1

InChI Key

GOLXXQRKCMOJGT-KXSDLMDJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010324 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.7e-06 g/L	ALOGPS
logP	10.76	ALOGPS
logP	20.87	ChemAxon
logS	-8.1	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	54	ChemAxon
Refractivity	271.13 m³·mol⁻¹	ChemAxon
Polarizability	118.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037455	TG(16:1(9Z)/16:1(9Z)/22:0)	(9Z)-hexadecenoic acid	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0046459

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7823238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9544288

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for TG(16:1(9Z)/16:1(9Z)/22:0) (MMDBc0033361)

MOL for #<Metabolite:0x00007f923867dfc8>

3D MOL for #<Metabolite:0x00007f923867dfc8>

3D SDF for #<Metabolite:0x00007f923867dfc8>

3D-SDF for #<Metabolite:0x00007f923867dfc8>

PDB for #<Metabolite:0x00007f923867dfc8>

3D PDB for #<Metabolite:0x00007f923867dfc8>

SMILES for #<Metabolite:0x00007f923867dfc8>

INCHI for #<Metabolite:0x00007f923867dfc8>

Structure for #<Metabolite:0x00007f923867dfc8>

3D Structure for #<Metabolite:0x00007f923867dfc8>