Showing metabocard for TG(14:1(9Z)/16:1(9Z)/22:0) (MMDBc0033342)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:44:40 UTC
Update Date2024-04-30 20:05:11 UTC
Metabolite IDMMDBc0033342
Metabolite Identification
Common NameTG(14:1(9Z)/16:1(9Z)/22:0)
DescriptionTG(22:0/16:1(9Z)/14:1(9Z)) is a monobehenic 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)/14:1(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 myristoleic 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9230012d30>


  Mrv1652304052016072D          

 66 65  0  0  1  0            999 V2000
   11.1018   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4210  -22.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5346   -7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9716  -21.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091   -6.5393    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
   33.3461  -21.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8968  -20.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075   -5.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6482   -7.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -19.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976   -8.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8219  -18.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1963  -18.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3709   -9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7470  -17.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947   -9.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680   -9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9174  -10.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7412  -10.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1906  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9231  -17.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0145  -11.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4556   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4639  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4737  -16.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0811   -8.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2877  -11.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6498  -16.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5305   -9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371  -12.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2005  -16.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1560   -9.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5610  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3766  -16.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6054  -10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0104  -13.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9272  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2309  -11.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342  -12.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1034  -15.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7552  -13.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5569  -14.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807  -14.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6803  -12.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6540  -14.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5042  -12.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091  -14.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0285  -14.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058  -12.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075  -13.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8301  -14.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058   -4.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2046   -6.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0202  -18.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1214  -16.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -13.5877    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  2  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 22  1  0  0  0  0
 25 24  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 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  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
 52 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 49  1  0  0  0  0
 56 53  2  0  0  0  0
 57 54  2  0  0  0  0
 58 55  2  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
 60 51  1  0  0  0  0
 60 54  1  0  0  0  0
 52 61  1  6  0  0  0
 61 55  1  0  0  0  0
 62 15  1  0  0  0  0
 63 18  1  0  0  0  0
 64 20  1  0  0  0  0
 65 23  1  0  0  0  0
 52 66  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9230012d30>

HMDB0046458
     RDKit          3D
TG(22:0/16:1(9Z)/14:1(9Z))
163162  0  0  0  0  0  0  0  0999 V2000
    0.0001   -5.1644    4.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -5.3697    3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -5.7685    4.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -5.9658    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -6.3723    3.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.7444    3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066   -4.4805    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -3.4512    3.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524   -2.0706    3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184   -1.6608    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838   -2.0802    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -1.5918    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -2.0462   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -1.5533   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.9195   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.7099   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.1957   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.2319   -1.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2687   -2.3261   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.0440    1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.2122    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -0.4134    2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.2818    3.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5237    4.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.9539    4.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.6717    4.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.0295    3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    3.1197    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.3280    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    2.6145    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    3.1807   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.8088   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.5009   -2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    3.4270   -4.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.0880   -5.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    2.4098   -6.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    1.3945   -7.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.2782   -7.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.7833   -6.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.5093   -6.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -2.6124   -5.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -3.2866   -5.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.4120   -4.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.6892   -1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.6301   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.1678   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.0672   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0601   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.8630   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.9521   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    1.7391   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    3.1570   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    3.8730   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    3.2415   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    3.7934    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455    5.1690    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    5.4885    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    5.1652    3.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    3.7552    3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    3.6543    5.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    4.2187    5.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -4.8545    5.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -6.1093    4.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -4.4136    4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -6.2448    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -4.5239    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -6.7032    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -4.9564    4.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -6.8435    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -5.0480    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -7.3243    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -6.1398    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -4.6500    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -4.1278    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -3.8406    4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -3.4320    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.6713    3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963   -1.4611    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7513   -0.5532    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467   -2.1097    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -1.5208    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -3.1199    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -0.4719    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265   -1.9228    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.5700   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.1328   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    0.6017   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    0.2608   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.7447   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.2835   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -2.6740   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.9463    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -2.3652    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.9379    4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8929    5.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.3506    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.1746    5.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    2.6466    5.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.0829    5.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    1.1516    3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.3402    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.4413    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    4.0724    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    4.4309    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.0883    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.5441    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.7665    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    2.9750   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    4.2971   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    1.7521   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    3.1391   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    4.6040   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    3.1654   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    3.9107   -4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    4.0701   -4.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.4845   -4.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    1.6102   -4.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.9534   -6.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.2977   -6.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    1.0065   -7.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.9360   -8.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.7011   -7.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -0.2883   -8.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.4684   -5.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.5718   -6.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.9972   -7.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.8173   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.3530   -5.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.1540   -4.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -3.7151   -6.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.5262   -5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -5.4104   -4.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -4.3672   -3.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -4.2723   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.1366   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.3837   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.9826   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.5248   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.9175   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.4549   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.3949   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.0663   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033    1.8065   -3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.1938   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    3.6858   -3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    3.2690   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    3.6810   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    4.9601   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    2.1962   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    3.1626    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148    5.6828    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    5.7492    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    6.6288    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    5.1263    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    5.5505    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    5.8133    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    3.0573    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    3.3766    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.5815    5.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    4.1524    5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    4.0933    4.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    5.3008    5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.6775    6.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
 10 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 17 87  1  0
 17 88  1  0
 18 89  1  6
 19 90  1  0
 19 91  1  0
 23 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  0
 25 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 27101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 31108  1  0
 31109  1  0
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 41128  1  0
 41129  1  0
 42130  1  0
 42131  1  0
 43132  1  0
 43133  1  0
 43134  1  0
 47135  1  0
 47136  1  0
 48137  1  0
 48138  1  0
 49139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 52145  1  0
 52146  1  0
 53147  1  0
 53148  1  0
 54149  1  0
 55150  1  0
 56151  1  0
 56152  1  0
 57153  1  0
 57154  1  0
 58155  1  0
 58156  1  0
 59157  1  0
 59158  1  0
 60159  1  0
 60160  1  0
 61161  1  0
 61162  1  0
 61163  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9230012d30>


  Mrv1652304052016072D          

 66 65  0  0  1  0            999 V2000
   11.1018   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4210  -22.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5346   -7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9716  -21.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091   -6.5393    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
   33.3461  -21.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8968  -20.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075   -5.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6482   -7.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -19.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976   -8.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8219  -18.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1963  -18.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3709   -9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7470  -17.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947   -9.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680   -9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9174  -10.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7412  -10.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1906  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9231  -17.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0145  -11.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4556   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4639  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4737  -16.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0811   -8.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2877  -11.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6498  -16.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5305   -9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371  -12.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2005  -16.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1560   -9.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5610  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3766  -16.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6054  -10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0104  -13.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9272  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2309  -11.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342  -12.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1034  -15.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7552  -13.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5569  -14.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807  -14.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6803  -12.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6540  -14.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5042  -12.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091  -14.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0285  -14.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058  -12.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075  -13.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8301  -14.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058   -4.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2046   -6.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0202  -18.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1214  -16.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -13.5877    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  2  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 22  1  0  0  0  0
 25 24  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 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  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
 52 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 49  1  0  0  0  0
 56 53  2  0  0  0  0
 57 54  2  0  0  0  0
 58 55  2  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
 60 51  1  0  0  0  0
 60 54  1  0  0  0  0
 52 61  1  6  0  0  0
 61 55  1  0  0  0  0
 62 15  1  0  0  0  0
 63 18  1  0  0  0  0
 64 20  1  0  0  0  0
 65 23  1  0  0  0  0
 52 66  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033342

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,20,23,52H,4-14,16-17,19,21-22,24-51H2,1-3H3/b18-15-,23-20-/t52-/m1/s1

> <INCHI_KEY>
KCBONYLTGYLSPQ-ZHYIDQMMSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.44469499218155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <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>
261.92749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9230012d30>

HMDB0046458
     RDKit          3D
TG(22:0/16:1(9Z)/14:1(9Z))
163162  0  0  0  0  0  0  0  0999 V2000
    0.0001   -5.1644    4.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -5.3697    3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -5.7685    4.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -5.9658    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -6.3723    3.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.7444    3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066   -4.4805    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -3.4512    3.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524   -2.0706    3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184   -1.6608    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838   -2.0802    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -1.5918    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -2.0462   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -1.5533   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.9195   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.7099   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.1957   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.2319   -1.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2687   -2.3261   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -2.0440    1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.2122    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -0.4134    2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.2818    3.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5237    4.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.9539    4.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.6717    4.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    2.0295    3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    3.1197    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.3280    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    2.6145    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    3.1807   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.8088   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.5009   -2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    3.4270   -4.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.0880   -5.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    2.4098   -6.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    1.3945   -7.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.2782   -7.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.7833   -6.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.5093   -6.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -2.6124   -5.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -3.2866   -5.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.4120   -4.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.6892   -1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.6301   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.1678   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.0672   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0601   -2.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.8630   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.9521   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    1.7391   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    3.1570   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    3.8730   -1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    3.2415   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    3.7934    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455    5.1690    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    5.4885    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    5.1652    3.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    3.7552    3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    3.6543    5.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    4.2187    5.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -4.8545    5.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -6.1093    4.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -4.4136    4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -6.2448    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -4.5239    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -6.7032    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -4.9564    4.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -6.8435    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -5.0480    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -7.3243    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7267   -6.1398    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -4.6500    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -4.1278    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -3.8406    4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -3.4320    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.6713    3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963   -1.4611    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7513   -0.5532    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467   -2.1097    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482   -1.5208    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -3.1199    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -0.4719    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265   -1.9228    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.5700   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.1328   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    0.6017   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    0.2608   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.7447   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.2835   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -2.6740   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.9463    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -2.3652    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.9379    4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8929    5.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.3506    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.1746    5.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    2.6466    5.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.0829    5.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    1.1516    3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    2.3402    4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.4413    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    4.0724    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    4.4309    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    3.0883    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.5441    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.7665    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    2.9750   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    4.2971   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    1.7521   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    3.1391   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    4.6040   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    3.1654   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    3.9107   -4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    4.0701   -4.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.4845   -4.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    1.6102   -4.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.9534   -6.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.2977   -6.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    1.0065   -7.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.9360   -8.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.7011   -7.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -0.2883   -8.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.4684   -5.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.5718   -6.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.9972   -7.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.8173   -6.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.3530   -5.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.1540   -4.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -3.7151   -6.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.5262   -5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -5.4104   -4.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -4.3672   -3.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835   -4.2723   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.1366   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.3837   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.9826   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.5248   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.9175   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.4549   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.3949   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.0663   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033    1.8065   -3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.1938   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    3.6858   -3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    3.2690   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    3.6810   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    4.9601   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    2.1962   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    3.1626    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148    5.6828    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    5.7492    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    6.6288    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    5.1263    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    5.5505    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    5.8133    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    3.0573    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    3.3766    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.5815    5.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    4.1524    5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    4.0933    4.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    5.3008    5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.6775    6.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
  9 78  1  0
 10 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 13 85  1  0
 13 86  1  0
 17 87  1  0
 17 88  1  0
 18 89  1  6
 19 90  1  0
 19 91  1  0
 23 92  1  0
 23 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  0
 25 97  1  0
 26 98  1  0
 26 99  1  0
 27100  1  0
 27101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 31108  1  0
 31109  1  0
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 41128  1  0
 41129  1  0
 42130  1  0
 42131  1  0
 43132  1  0
 43133  1  0
 43134  1  0
 47135  1  0
 47136  1  0
 48137  1  0
 48138  1  0
 49139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 52145  1  0
 52146  1  0
 53147  1  0
 53148  1  0
 54149  1  0
 55150  1  0
 56151  1  0
 56152  1  0
 57153  1  0
 57154  1  0
 58155  1  0
 58156  1  0
 59157  1  0
 59158  1  0
 60159  1  0
 60160  1  0
 61161  1  0
 61162  1  0
 61163  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9230012d30>

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      20.723 -12.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      62.386 -41.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.931 -13.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.562 -13.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      61.547 -40.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.630 -12.207   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      62.246 -39.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.168 -12.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.939 -14.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      61.407 -38.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.867 -10.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.477 -14.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      62.106 -36.664   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.405 -10.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.316 -15.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      61.268 -35.373   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.244 -11.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.853 -15.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.966 -34.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.545 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.692 -17.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.128 -32.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.230 -16.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.069 -18.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.607 -18.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.446 -19.471   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.984 -19.391   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.822 -20.682   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.590 -32.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.360 -20.601   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.384 -14.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.199 -21.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.751 -31.498   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.685 -16.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.737 -21.812   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      57.213 -31.579   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.524 -17.292   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.576 -23.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.374 -30.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.825 -18.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.114 -23.023   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.836 -30.368   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.663 -19.956   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.953 -24.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.997 -29.077   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.964 -21.328   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      44.491 -24.234   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.460 -29.158   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.943 -25.283   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.706 -26.736   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.244 -26.655   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.803 -22.619   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.329 -25.525   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      51.621 -27.866   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      51.341 -22.539   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      44.630 -26.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      52.320 -26.494   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      49.104 -23.992   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      46.867 -25.445   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      50.083 -27.947   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0      49.104  -9.301   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      50.782 -11.884   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      63.504 -33.920   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      61.827 -31.337   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      48.405 -25.364   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   62                                                  
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21   63                                                  
CONECT   19   16   22                                                       
CONECT   20   17   23   64                                                  
CONECT   21   18   32                                                       
CONECT   22   19   24                                                       
CONECT   23   20   30   65                                                  
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31                                                       
CONECT   30   23   34                                                       
CONECT   31   29   33                                                       
CONECT   32   21   35                                                       
CONECT   33   31   36                                                       
CONECT   34   30   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   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   53                                                       
CONECT   48   45   54                                                       
CONECT   49   46   55                                                       
CONECT   50   52   59                                                       
CONECT   51   52   60                                                       
CONECT   52   50   51   61   66                                             
CONECT   53   47   56   59                                                  
CONECT   54   48   57   60                                                  
CONECT   55   49   58   61                                                  
CONECT   56   53                                                            
CONECT   57   54                                                            
CONECT   58   55                                                            
CONECT   59   50   53                                                       
CONECT   60   51   54                                                       
CONECT   61   52   55                                                       
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   52                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for #<Metabolite:0x00007f9230012d30>

COMPND    HMDB0046458
HETATM    1  C1  UNL     1       0.000  -5.164   4.442  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.098  -5.370   3.447  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.420  -5.768   4.094  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.459  -5.966   2.977  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.718  -6.372   3.600  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.856  -5.744   3.516  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.007  -4.481   2.740  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.492  -3.451   3.710  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.652  -2.071   3.268  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.518  -1.661   2.161  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.184  -2.080   0.770  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.809  -1.592   0.354  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.531  -2.046  -1.049  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.160  -1.553  -1.457  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.666  -1.919  -2.542  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.444  -0.710  -0.659  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.180  -0.196  -0.904  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.108  -1.232  -1.038  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.269  -2.326  -0.024  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.911  -2.044   1.246  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.299  -1.212   2.217  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.219  -0.413   2.078  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.576  -1.282   3.524  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.140  -0.524   4.612  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.179   0.954   4.709  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.069   1.672   4.827  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.098   2.029   3.880  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.865   3.120   2.944  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.022   3.328   1.824  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.336   2.614   0.490  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.635   3.181  -0.536  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.377   2.809  -1.956  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.394   3.501  -2.836  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.259   3.427  -4.266  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.315   2.088  -5.004  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.158   2.410  -6.472  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.218   1.394  -7.503  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.276   0.278  -7.612  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.239  -0.783  -6.566  1.00  0.00           C  
HETATM   40  C36 UNL     1      -1.577  -1.509  -6.464  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.527  -2.612  -5.439  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.901  -3.287  -5.441  1.00  0.00           C  
HETATM   43  C39 UNL     1      -2.956  -4.412  -4.457  1.00  0.00           C  
HETATM   44  O5  UNL     1       0.141  -0.689  -1.103  1.00  0.00           O  
HETATM   45  C40 UNL     1       1.093  -0.630  -2.062  1.00  0.00           C  
HETATM   46  O6  UNL     1       0.882  -1.168  -3.156  1.00  0.00           O  
HETATM   47  C41 UNL     1       2.346   0.067  -1.774  1.00  0.00           C  
HETATM   48  C42 UNL     1       3.382   0.060  -2.844  1.00  0.00           C  
HETATM   49  C43 UNL     1       4.565   0.863  -2.268  1.00  0.00           C  
HETATM   50  C44 UNL     1       5.725   0.952  -3.197  1.00  0.00           C  
HETATM   51  C45 UNL     1       6.844   1.739  -2.549  1.00  0.00           C  
HETATM   52  C46 UNL     1       6.479   3.157  -2.227  1.00  0.00           C  
HETATM   53  C47 UNL     1       7.646   3.873  -1.548  1.00  0.00           C  
HETATM   54  C48 UNL     1       7.992   3.241  -0.281  1.00  0.00           C  
HETATM   55  C49 UNL     1       7.957   3.793   0.934  1.00  0.00           C  
HETATM   56  C50 UNL     1       7.546   5.169   1.120  1.00  0.00           C  
HETATM   57  C51 UNL     1       6.342   5.488   1.905  1.00  0.00           C  
HETATM   58  C52 UNL     1       6.202   5.165   3.321  1.00  0.00           C  
HETATM   59  C53 UNL     1       6.250   3.755   3.777  1.00  0.00           C  
HETATM   60  C54 UNL     1       5.999   3.654   5.293  1.00  0.00           C  
HETATM   61  C55 UNL     1       4.655   4.219   5.646  1.00  0.00           C  
HETATM   62  H1  UNL     1      -0.363  -4.854   5.443  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.600  -6.109   4.602  1.00  0.00           H  
HETATM   64  H3  UNL     1       0.750  -4.414   4.124  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.818  -6.245   2.804  1.00  0.00           H  
HETATM   66  H5  UNL     1      -1.228  -4.524   2.755  1.00  0.00           H  
HETATM   67  H6  UNL     1      -2.304  -6.703   4.657  1.00  0.00           H  
HETATM   68  H7  UNL     1      -2.813  -4.956   4.731  1.00  0.00           H  
HETATM   69  H8  UNL     1      -3.052  -6.843   2.392  1.00  0.00           H  
HETATM   70  H9  UNL     1      -3.442  -5.048   2.406  1.00  0.00           H  
HETATM   71  H10 UNL     1      -4.644  -7.324   4.202  1.00  0.00           H  
HETATM   72  H11 UNL     1      -6.727  -6.140   4.019  1.00  0.00           H  
HETATM   73  H12 UNL     1      -6.878  -4.650   2.015  1.00  0.00           H  
HETATM   74  H13 UNL     1      -5.144  -4.128   2.213  1.00  0.00           H  
HETATM   75  H14 UNL     1      -7.414  -3.841   4.263  1.00  0.00           H  
HETATM   76  H15 UNL     1      -5.689  -3.432   4.537  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.577  -1.671   3.092  1.00  0.00           H  
HETATM   78  H17 UNL     1      -6.996  -1.461   4.191  1.00  0.00           H  
HETATM   79  H18 UNL     1      -7.751  -0.553   2.192  1.00  0.00           H  
HETATM   80  H19 UNL     1      -8.547  -2.110   2.365  1.00  0.00           H  
HETATM   81  H20 UNL     1      -7.948  -1.521   0.116  1.00  0.00           H  
HETATM   82  H21 UNL     1      -7.386  -3.120   0.586  1.00  0.00           H  
HETATM   83  H22 UNL     1      -5.838  -0.472   0.425  1.00  0.00           H  
HETATM   84  H23 UNL     1      -5.027  -1.923   1.063  1.00  0.00           H  
HETATM   85  H24 UNL     1      -6.260  -1.570  -1.728  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.623  -3.133  -1.179  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.855   0.602  -0.221  1.00  0.00           H  
HETATM   88  H27 UNL     1      -2.274   0.261  -1.956  1.00  0.00           H  
HETATM   89  H28 UNL     1      -1.352  -1.745  -2.062  1.00  0.00           H  
HETATM   90  H29 UNL     1      -0.770  -3.283  -0.408  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.361  -2.674  -0.004  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.474  -0.946   3.305  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.430  -2.365   3.811  1.00  0.00           H  
HETATM   94  H33 UNL     1      -2.210  -0.938   4.868  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.607  -0.893   5.584  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.880   1.351   3.917  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.784   1.175   5.658  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.097   2.647   5.473  1.00  0.00           H  
HETATM   99  H38 UNL     1       0.648   1.083   5.677  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.528   1.152   3.316  1.00  0.00           H  
HETATM  101  H40 UNL     1       2.023   2.340   4.500  1.00  0.00           H  
HETATM  102  H41 UNL     1       1.955   3.441   2.542  1.00  0.00           H  
HETATM  103  H42 UNL     1       0.752   4.072   3.643  1.00  0.00           H  
HETATM  104  H43 UNL     1       0.012   4.431   1.526  1.00  0.00           H  
HETATM  105  H44 UNL     1      -1.074   3.088   1.965  1.00  0.00           H  
HETATM  106  H45 UNL     1       0.154   1.544   0.635  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.381   2.767   0.223  1.00  0.00           H  
HETATM  108  H47 UNL     1      -1.660   2.975  -0.203  1.00  0.00           H  
HETATM  109  H48 UNL     1      -0.513   4.297  -0.452  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.466   1.752  -2.121  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.618   3.139  -2.286  1.00  0.00           H  
HETATM  112  H51 UNL     1      -1.423   4.604  -2.536  1.00  0.00           H  
HETATM  113  H52 UNL     1      -2.440   3.165  -2.549  1.00  0.00           H  
HETATM  114  H53 UNL     1      -0.283   3.911  -4.626  1.00  0.00           H  
HETATM  115  H54 UNL     1      -2.022   4.070  -4.823  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.454   1.484  -4.685  1.00  0.00           H  
HETATM  117  H56 UNL     1      -2.286   1.610  -4.834  1.00  0.00           H  
HETATM  118  H57 UNL     1      -0.138   2.953  -6.600  1.00  0.00           H  
HETATM  119  H58 UNL     1      -1.860   3.298  -6.705  1.00  0.00           H  
HETATM  120  H59 UNL     1      -2.307   1.007  -7.551  1.00  0.00           H  
HETATM  121  H60 UNL     1      -1.167   1.936  -8.521  1.00  0.00           H  
HETATM  122  H61 UNL     1       0.784   0.701  -7.643  1.00  0.00           H  
HETATM  123  H62 UNL     1      -0.411  -0.288  -8.603  1.00  0.00           H  
HETATM  124  H63 UNL     1       0.169  -0.468  -5.617  1.00  0.00           H  
HETATM  125  H64 UNL     1       0.485  -1.572  -6.960  1.00  0.00           H  
HETATM  126  H65 UNL     1      -1.773  -1.997  -7.456  1.00  0.00           H  
HETATM  127  H66 UNL     1      -2.404  -0.817  -6.239  1.00  0.00           H  
HETATM  128  H67 UNL     1      -0.746  -3.353  -5.694  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.347  -2.154  -4.443  1.00  0.00           H  
HETATM  130  H69 UNL     1      -3.046  -3.715  -6.461  1.00  0.00           H  
HETATM  131  H70 UNL     1      -3.652  -2.526  -5.200  1.00  0.00           H  
HETATM  132  H71 UNL     1      -2.902  -5.410  -4.919  1.00  0.00           H  
HETATM  133  H72 UNL     1      -3.946  -4.367  -3.918  1.00  0.00           H  
HETATM  134  H73 UNL     1      -2.184  -4.272  -3.665  1.00  0.00           H  
HETATM  135  H74 UNL     1       2.169   1.137  -1.518  1.00  0.00           H  
HETATM  136  H75 UNL     1       2.767  -0.384  -0.848  1.00  0.00           H  
HETATM  137  H76 UNL     1       3.726  -0.983  -2.992  1.00  0.00           H  
HETATM  138  H77 UNL     1       3.077   0.525  -3.779  1.00  0.00           H  
HETATM  139  H78 UNL     1       4.211   1.917  -2.066  1.00  0.00           H  
HETATM  140  H79 UNL     1       4.866   0.455  -1.293  1.00  0.00           H  
HETATM  141  H80 UNL     1       5.455   1.395  -4.178  1.00  0.00           H  
HETATM  142  H81 UNL     1       6.099  -0.066  -3.412  1.00  0.00           H  
HETATM  143  H82 UNL     1       7.703   1.807  -3.281  1.00  0.00           H  
HETATM  144  H83 UNL     1       7.274   1.194  -1.681  1.00  0.00           H  
HETATM  145  H84 UNL     1       6.346   3.686  -3.214  1.00  0.00           H  
HETATM  146  H85 UNL     1       5.557   3.269  -1.638  1.00  0.00           H  
HETATM  147  H86 UNL     1       8.540   3.681  -2.236  1.00  0.00           H  
HETATM  148  H87 UNL     1       7.536   4.960  -1.574  1.00  0.00           H  
HETATM  149  H88 UNL     1       8.325   2.196  -0.319  1.00  0.00           H  
HETATM  150  H89 UNL     1       8.266   3.163   1.730  1.00  0.00           H  
HETATM  151  H90 UNL     1       8.415   5.683   1.696  1.00  0.00           H  
HETATM  152  H91 UNL     1       7.448   5.749   0.147  1.00  0.00           H  
HETATM  153  H92 UNL     1       6.195   6.629   1.800  1.00  0.00           H  
HETATM  154  H93 UNL     1       5.393   5.126   1.386  1.00  0.00           H  
HETATM  155  H94 UNL     1       5.172   5.550   3.642  1.00  0.00           H  
HETATM  156  H95 UNL     1       6.881   5.813   3.969  1.00  0.00           H  
HETATM  157  H96 UNL     1       5.610   3.057   3.251  1.00  0.00           H  
HETATM  158  H97 UNL     1       7.316   3.377   3.706  1.00  0.00           H  
HETATM  159  H98 UNL     1       6.001   2.581   5.530  1.00  0.00           H  
HETATM  160  H99 UNL     1       6.797   4.152   5.838  1.00  0.00           H  
HETATM  161  HA0 UNL     1       3.911   4.093   4.829  1.00  0.00           H  
HETATM  162  HA1 UNL     1       4.709   5.301   5.921  1.00  0.00           H  
HETATM  163  HA2 UNL     1       4.251   3.678   6.529  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    6   71
CONECT    6    7   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   87   88
CONECT   18   19   44   89
CONECT   19   20   90   91
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   92   93
CONECT   24   25   94   95
CONECT   25   26   96   97
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43  132  133  134
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53  145  146
CONECT   53   54  147  148
CONECT   54   55   55  149
CONECT   55   56  150
CONECT   56   57  151  152
CONECT   57   58  153  154
CONECT   58   59  155  156
CONECT   59   60  157  158
CONECT   60   61  159  160
CONECT   61  161  162  163
END
Download

SMILES for #<Metabolite:0x00007f9230012d30>

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

INCHI for #<Metabolite:0x00007f9230012d30>

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,20,23,52H,4-14,16-17,19,21-22,24-51H2,1-3H3/b18-15-,23-20-/t52-/m1/s1
Download
Synonyms
ValueSource
TriacylglycerolHMDB
Tracylglycerol(52:2)HMDB
TAG(52:2)HMDB
TG(22:0/16:1/14:1)HMDB
Tracylglycerol(22:0/16:1/14:1)HMDB
TriglycerideHMDB
TAG(22:0/16:1/14:1)HMDB
1-Behenoyl-2-palmitoleoyl-3-myristoleoyl-glycerolHMDB
TG(52:2)HMDB
1-Docosanoyl-2-(9Z-hexadecenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
TG(22:0/16:1(9Z)/14:1(9Z))Lipid Annotator
Molecular FormulaC55H102O6
Average Mass859.3948
Monoisotopic Mass858.767640996
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC
InChI Identifier
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,20,23,52H,4-14,16-17,19,21-22,24-51H2,1-3H3/b18-15-,23-20-/t52-/m1/s1
InChI KeyKCBONYLTGYLSPQ-ZHYIDQMMSA-N