Showing metabocard for TG(15:0/15:0/15:0) (MMDBc0047407)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:23:56 UTC
Update Date2024-04-30 20:25:31 UTC
Metabolite IDMMDBc0047407
Metabolite Identification
Common NameTG(15:0/15:0/15:0)
DescriptionTG(15:0/15:0/15:0) is a tripentadecanoic acid triglyceride. Triglycerides (TGs or TAGs) are also known as glycerol tripentadecanoate or 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(15:0/15:0/15:0), in particular, consists of one chain of pentadecanoic acid at the C-1 position, one chain of pentadecanoic acid at the C-2 position and one chain of pentadecanoic 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
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923433e730>

TG(15:0/15:0/15:0)
  Mrv1652303252018412D          

 55 54  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5480   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 40  5  1  0  0  0  0
 24  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923433e730>

HMDB0042989
     RDKit          3D
TG(15:0/15:0/15:0)
146145  0  0  0  0  0  0  0  0999 V2000
   -0.1918   -2.4736   -7.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -2.4497   -6.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -2.6697   -6.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -2.6011   -4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -2.8109   -4.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -2.6920   -3.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -3.5387   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -3.5467   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -4.4762   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -4.4640    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -4.9329   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -4.8929    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.3915   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -5.3944   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -4.0569    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -3.6096    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -3.3098   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.0699   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.4679   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -0.2418   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    0.8682   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    2.1308   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9261    2.3516    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    3.2292   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    3.1266    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    4.3204    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    4.3150    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452    5.5432    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    5.6441    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    4.4529    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    4.4808    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.2393    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    3.2502    3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    2.0322    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    1.8480    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.5857    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.5910    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -1.1753   -2.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -1.4278   -3.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -2.2391   -4.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -0.7012   -4.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.4059   -4.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -1.7462   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.6556   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -1.2438   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.2178   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.8565    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    0.0776    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.6443    2.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.5231    3.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    2.1362    4.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.9890    5.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    3.6692    6.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    4.4760    7.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.5180   -7.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.7835   -8.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -3.2639   -7.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -3.2236   -5.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4465   -5.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.9131   -7.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -3.6664   -6.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.5758   -4.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -3.3992   -4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -2.1525   -5.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -3.8515   -5.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -2.7222   -3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.5646   -3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -3.2666   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -4.6289   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -2.5366   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -3.8829   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -4.0936    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -5.5022   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -3.4884    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -5.1880    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -4.2363   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -5.9278   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -3.8926    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -5.6156    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -4.9150   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -6.4724   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -6.0036    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -5.8406   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -2.2332    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -1.3226    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -2.2334   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -0.4274    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996   -0.0396   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    4.2348   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    3.2869   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    2.1744    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    3.1742    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    5.2407    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    4.3462   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    4.3996    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    3.3674    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4987    5.5736   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f923433e730>

TG(15:0/15:0/15:0)
  Mrv1652303252018412D          

 55 54  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40  5  1  0  0  0  0
 24  6  1  0  0  0  0
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 40 41  2  0  0  0  0
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 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047407

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3

> <INCHI_KEY>
CLJLWABDLPQTHL-UHFFFAOYSA-N

> <FORMULA>
C48H92O6

> <MOLECULAR_WEIGHT>
765.2405

> <EXACT_MASS>
764.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.31898613475803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
17.590441689333332

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
227.48730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923433e730>

HMDB0042989
     RDKit          3D
TG(15:0/15:0/15:0)
146145  0  0  0  0  0  0  0  0999 V2000
   -0.1918   -2.4736   -7.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -2.4497   -6.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -2.6697   -6.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -2.6011   -4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -2.8109   -4.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -2.6920   -3.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -3.5387   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -3.5467   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -4.4762   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -4.4640    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -4.9329   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -4.8929    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.3915   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -5.3944   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -4.0569    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -3.6096    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007f923433e730>

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(15:0/15:0/15:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.543 -15.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.210 -15.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.877 -15.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.544 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   40                                                       
CONECT    6    2   24                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for #<Metabolite:0x00007f923433e730>

COMPND    HMDB0042989
HETATM    1  C1  UNL     1      -0.192  -2.474  -7.599  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.519  -2.450  -6.266  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.007  -2.670  -6.422  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.560  -2.601  -4.951  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.018  -2.811  -4.969  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.733  -2.692  -3.692  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.509  -3.539  -2.529  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.204  -3.547  -1.819  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.266  -4.476  -0.592  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.943  -4.464   0.137  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.795  -4.933  -0.716  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.520  -4.893   0.054  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.650  -5.391  -0.817  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.985  -5.394  -0.179  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.501  -4.057   0.243  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.211  -3.610   1.381  1.00  0.00           O  
HETATM   17  O2  UNL     1      -4.296  -3.310  -0.600  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.816  -2.070  -0.242  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.634  -1.468  -1.363  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.353  -0.242  -0.843  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.477   0.868  -0.818  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.771   2.131  -0.389  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.926   2.352   0.064  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.784   3.229  -0.448  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.674   3.127   0.569  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.748   4.320   0.354  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.574   4.315   1.303  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.745   5.543   0.981  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.476   5.644   1.865  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.352   4.453   1.670  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.576   4.481   2.550  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.433   3.239   2.338  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.649   3.250   3.213  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.506   2.032   3.033  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.029   1.848   1.643  1.00  0.00           C  
HETATM   36  C32 UNL     1       6.890   0.586   1.541  1.00  0.00           C  
HETATM   37  C33 UNL     1       6.036  -0.591   1.912  1.00  0.00           C  
HETATM   38  O5  UNL     1      -5.017  -1.175  -2.497  1.00  0.00           O  
HETATM   39  C34 UNL     1      -4.960  -1.428  -3.802  1.00  0.00           C  
HETATM   40  O6  UNL     1      -5.729  -2.239  -4.292  1.00  0.00           O  
HETATM   41  C35 UNL     1      -3.944  -0.701  -4.634  1.00  0.00           C  
HETATM   42  C36 UNL     1      -2.640  -1.406  -4.732  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.981  -1.746  -3.468  1.00  0.00           C  
HETATM   44  C38 UNL     1      -1.684  -0.656  -2.493  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.994  -1.244  -1.282  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.722  -0.218  -0.206  1.00  0.00           C  
HETATM   47  C41 UNL     1      -0.006  -0.857   0.960  1.00  0.00           C  
HETATM   48  C42 UNL     1       0.253   0.078   2.101  1.00  0.00           C  
HETATM   49  C43 UNL     1      -0.992   0.644   2.732  1.00  0.00           C  
HETATM   50  C44 UNL     1      -0.602   1.523   3.881  1.00  0.00           C  
HETATM   51  C45 UNL     1      -1.803   2.136   4.580  1.00  0.00           C  
HETATM   52  C46 UNL     1      -1.251   2.989   5.711  1.00  0.00           C  
HETATM   53  C47 UNL     1      -2.329   3.669   6.505  1.00  0.00           C  
HETATM   54  C48 UNL     1      -1.647   4.476   7.587  1.00  0.00           C  
HETATM   55  H1  UNL     1      -0.680  -1.518  -7.820  1.00  0.00           H  
HETATM   56  H2  UNL     1       0.544  -2.784  -8.362  1.00  0.00           H  
HETATM   57  H3  UNL     1      -0.973  -3.264  -7.544  1.00  0.00           H  
HETATM   58  H4  UNL     1       0.121  -3.224  -5.578  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.370  -1.447  -5.823  1.00  0.00           H  
HETATM   60  H6  UNL     1       2.494  -1.913  -7.044  1.00  0.00           H  
HETATM   61  H7  UNL     1       2.224  -3.666  -6.840  1.00  0.00           H  
HETATM   62  H8  UNL     1       2.319  -1.576  -4.629  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.964  -3.399  -4.485  1.00  0.00           H  
HETATM   64  H10 UNL     1       4.531  -2.153  -5.741  1.00  0.00           H  
HETATM   65  H11 UNL     1       4.235  -3.852  -5.405  1.00  0.00           H  
HETATM   66  H12 UNL     1       5.866  -2.722  -3.973  1.00  0.00           H  
HETATM   67  H13 UNL     1       4.695  -1.565  -3.383  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.335  -3.267  -1.774  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.753  -4.629  -2.720  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.930  -2.537  -1.455  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.408  -3.883  -2.482  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.061  -4.094   0.078  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.539  -5.502  -0.879  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.759  -3.488   0.605  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.019  -5.188   1.005  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.647  -4.236  -1.585  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.022  -5.928  -1.111  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.686  -3.893   0.447  1.00  0.00           H  
HETATM   79  H25 UNL     1      -0.411  -5.616   0.893  1.00  0.00           H  
HETATM   80  H26 UNL     1      -1.632  -4.915  -1.825  1.00  0.00           H  
HETATM   81  H27 UNL     1      -1.393  -6.472  -1.034  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.911  -6.004   0.752  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.783  -5.841  -0.802  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.524  -2.233   0.605  1.00  0.00           H  
HETATM   85  H31 UNL     1      -4.095  -1.323   0.084  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.473  -2.233  -1.557  1.00  0.00           H  
HETATM   87  H33 UNL     1      -6.629  -0.427   0.237  1.00  0.00           H  
HETATM   88  H34 UNL     1      -7.300  -0.040  -1.360  1.00  0.00           H  
HETATM   89  H35 UNL     1      -5.289   4.235  -0.342  1.00  0.00           H  
HETATM   90  H36 UNL     1      -4.287   3.287  -1.444  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.126   2.174   0.486  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.131   3.174   1.575  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.345   5.241   0.532  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.360   4.346  -0.672  1.00  0.00           H  
HETATM   95  H41 UNL     1      -1.935   4.400   2.351  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.060   3.367   1.166  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.382   6.426   1.196  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.499   5.574  -0.088  1.00  0.00           H  
HETATM   99  H45 UNL     1       1.039   6.543   1.504  1.00  0.00           H  
HETATM  100  H46 UNL     1       0.198   5.828   2.902  1.00  0.00           H  
HETATM  101  H47 UNL     1       1.761   4.551   0.614  1.00  0.00           H  
HETATM  102  H48 UNL     1       0.875   3.480   1.738  1.00  0.00           H  
HETATM  103  H49 UNL     1       2.297   4.504   3.636  1.00  0.00           H  
HETATM  104  H50 UNL     1       3.174   5.371   2.319  1.00  0.00           H  
HETATM  105  H51 UNL     1       3.773   3.200   1.275  1.00  0.00           H  
HETATM  106  H52 UNL     1       2.854   2.321   2.582  1.00  0.00           H  
HETATM  107  H53 UNL     1       4.320   3.255   4.279  1.00  0.00           H  
HETATM  108  H54 UNL     1       5.281   4.140   3.071  1.00  0.00           H  
HETATM  109  H55 UNL     1       4.985   1.097   3.329  1.00  0.00           H  
HETATM  110  H56 UNL     1       6.372   2.120   3.724  1.00  0.00           H  
HETATM  111  H57 UNL     1       6.704   2.694   1.358  1.00  0.00           H  
HETATM  112  H58 UNL     1       5.220   1.823   0.889  1.00  0.00           H  
HETATM  113  H59 UNL     1       7.402   0.514   0.583  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.657   0.700   2.350  1.00  0.00           H  
HETATM  115  H61 UNL     1       6.413  -1.558   1.480  1.00  0.00           H  
HETATM  116  H62 UNL     1       5.017  -0.460   1.449  1.00  0.00           H  
HETATM  117  H63 UNL     1       5.975  -0.735   2.995  1.00  0.00           H  
HETATM  118  H64 UNL     1      -4.384  -0.660  -5.662  1.00  0.00           H  
HETATM  119  H65 UNL     1      -3.818   0.341  -4.320  1.00  0.00           H  
HETATM  120  H66 UNL     1      -2.812  -2.365  -5.296  1.00  0.00           H  
HETATM  121  H67 UNL     1      -1.999  -0.800  -5.419  1.00  0.00           H  
HETATM  122  H68 UNL     1      -0.978  -2.202  -3.725  1.00  0.00           H  
HETATM  123  H69 UNL     1      -2.513  -2.609  -2.968  1.00  0.00           H  
HETATM  124  H70 UNL     1      -2.530  -0.060  -2.162  1.00  0.00           H  
HETATM  125  H71 UNL     1      -0.940   0.073  -2.929  1.00  0.00           H  
HETATM  126  H72 UNL     1      -0.066  -1.731  -1.642  1.00  0.00           H  
HETATM  127  H73 UNL     1      -1.643  -2.078  -0.908  1.00  0.00           H  
HETATM  128  H74 UNL     1      -1.678   0.176   0.156  1.00  0.00           H  
HETATM  129  H75 UNL     1      -0.042   0.531  -0.642  1.00  0.00           H  
HETATM  130  H76 UNL     1      -0.595  -1.705   1.381  1.00  0.00           H  
HETATM  131  H77 UNL     1       0.980  -1.271   0.665  1.00  0.00           H  
HETATM  132  H78 UNL     1       0.837  -0.480   2.892  1.00  0.00           H  
HETATM  133  H79 UNL     1       0.939   0.918   1.816  1.00  0.00           H  
HETATM  134  H80 UNL     1      -1.646   1.127   2.002  1.00  0.00           H  
HETATM  135  H81 UNL     1      -1.580  -0.208   3.178  1.00  0.00           H  
HETATM  136  H82 UNL     1       0.127   2.315   3.643  1.00  0.00           H  
HETATM  137  H83 UNL     1      -0.124   0.862   4.662  1.00  0.00           H  
HETATM  138  H84 UNL     1      -2.417   1.341   5.076  1.00  0.00           H  
HETATM  139  H85 UNL     1      -2.479   2.670   3.910  1.00  0.00           H  
HETATM  140  H86 UNL     1      -0.713   2.295   6.412  1.00  0.00           H  
HETATM  141  H87 UNL     1      -0.538   3.727   5.289  1.00  0.00           H  
HETATM  142  H88 UNL     1      -3.007   2.920   6.940  1.00  0.00           H  
HETATM  143  H89 UNL     1      -2.850   4.401   5.836  1.00  0.00           H  
HETATM  144  H90 UNL     1      -1.205   3.842   8.368  1.00  0.00           H  
HETATM  145  H91 UNL     1      -2.405   5.152   8.044  1.00  0.00           H  
HETATM  146  H92 UNL     1      -0.839   5.090   7.153  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   84   85
CONECT   19   20   38   86
CONECT   20   21   87   88
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   89   90
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   95   96
CONECT   28   29   97   98
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37  115  116  117
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48   49  132  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51   52  138  139
CONECT   52   53  140  141
CONECT   53   54  142  143
CONECT   54  144  145  146
END
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SMILES for #<Metabolite:0x00007f923433e730>

[H]C(COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f923433e730>

InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
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Synonyms
ValueSource
1,2,3-Propanetriyl tripentadecanoate, 9ciHMDB
1-Pentadecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerolHMDB
Glycerol tripentadecanoateHMDB
TAG(15:0/15:0/15:0)HMDB
TAG(45:0)HMDB
TG(45:0)HMDB
Tracylglycerol(15:0/15:0/15:0)HMDB
Tracylglycerol(45:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Tripentadecanoin, 8ciHMDB
TG(15:0/15:0/15:0)Lipid Annotator
Molecular FormulaC48H92O6
Average Mass765.2405
Monoisotopic Mass764.689390676
IUPAC Name1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate
Traditional Name1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChI KeyCLJLWABDLPQTHL-UHFFFAOYSA-N