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Showing metabocard for Palmitelaidoyl-CoA (HMDB0004149)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 13:07:46 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0004149
Secondary Accession Numbers
  • HMDB04149
Metabolite Identification
Common NamePalmitelaidoyl-CoA
DescriptionPalmitelaidoyl-CoA is a monounsaturated fatty acid, the product of palmitoyl-CoA from a reaction catalyzed by stearoyl-CoA desaturase (EC 1.14.99.5, SCD) in the endoplasmic reticulum, an enzyme that catalyzes the delta9-cis desaturation of saturated fatty acyl-CoAs. These monounsaturated fatty acids are used as substrates for the synthesis of triglycerides, wax esters, cholesteryl esters, and membrane phospholipids. The saturated to monounsaturated fatty acid ratio affects membrane phospholipid composition and alteration in this ratio has been implicated in a variety of disease states including cardiovascular disease, obesity, diabetes, neurological disease, skin disorders, and cancer. Thus, the expression of SCD is of physiological importance in normal and disease states. Unsaturated fatty acids are the most abundant form of stored fat in the human body and are vital for all living organisms. In addition to their role as an energy source, they are integral constituents of cell membranes, playing a role in membrane fluidity, cell signalling, and membrane integrity. Numerous beneficial physiologic effects have been attributed to unsaturated fatty acids, including protection from obesity, diabetes, cancer, and atherosclerosis. Palmitelaidoyl-CoA has been shown to inhibit oxidative phosphorylation in human cells which has implications for long-chain fatty acid disorders (PMID: 12538075 , 16020546 , 16651524 , 7662716 ).
Structure
Data?1582752300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004149 (Palmitelaidoyl-CoA)


  Mrv1652303192023122D          

 65 67  0  0  1  0            999 V2000
   17.5269   -4.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8595   -3.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2720   -5.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1919   -4.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4470   -5.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7569   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -8.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377   -8.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -7.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -7.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660   -6.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096   -5.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -5.0175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6659   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -3.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9990   -3.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -5.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -4.6048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -4.6048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074   -4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9621   -6.5536    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621   -7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   -4.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   -4.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6470   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6391   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   -5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4675   -3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3535   -4.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6392   -5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3535   -5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0679   -4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384   -8.3176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -9.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8110   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0965   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3820   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399   -8.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6687   -8.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9544   -8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826   -8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0968   -8.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8113   -8.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5255   -8.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2400   -8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9543   -8.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6688   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 24  1  0  0  0  0
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 63 64  1  0  0  0  0
 57 59  2  0  0  0  0
 64 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004149 (Palmitelaidoyl-CoA)

HMDB0004149
     RDKit          3D
Palmitelaidoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   18.5369    2.2830   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424    1.2832   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5668    0.3045    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6398   -0.8303    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2202   -0.6395    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3268    0.0036    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251    0.0465    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9005   -0.5743    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   -0.5010    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5334    0.1869    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   -0.6104   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053   -0.1282   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    0.1852   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.3458   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    1.6885   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.0891   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    1.7676   -3.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    2.9689   -2.5514 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    3.4474   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    2.4642   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.2850    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    0.3198    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    0.5720    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.9279    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.7202    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.0101    0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.7284    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -3.1070    2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -3.0087   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2712   -2.5555   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -2.3125    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.8309    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.8333    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -2.6520   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -2.2948   -1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -2.6925   -3.0310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3315   -4.1706   -2.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -2.2656   -4.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5307   -1.8227   -2.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8049   -2.8317   -2.2213 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2403   -4.1711   -1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8543   -3.1043   -3.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6845   -2.2099   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7593   -0.8185   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425   -0.3712    0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6723    1.0360    0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4376    1.1788    1.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9036    2.5034    1.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5531    2.8508    2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8667    4.1647    2.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4296    4.6885    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4784    5.9520    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0999    7.0022    1.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9125    6.0940   -0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326    5.0809   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906    3.8621   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8223    3.6260    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6255    0.2565    1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0058   -0.3335    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9804   -0.7935    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2239   -2.0319    0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2022   -3.0073   -0.1996 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.3338   -2.4436   -1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5439   -4.5734   -0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7625   -3.1428    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809    2.4377    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.8910   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2083    3.2518   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4816    1.9866    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2156    0.8287   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6481    0.8863    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6399   -0.0671    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911   -1.4854    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0588   -1.4969    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1561   -0.0358    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7100   -1.6357    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5893    1.0013    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2433   -0.6437   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7719    0.5793    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440   -1.0923   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238    0.0524    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786   -1.5077    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    1.2441   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    0.1093    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -0.8108   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535   -1.6497   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673   -0.8740   -3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328    0.8171   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256    0.2784   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -0.7515   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    1.2925   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    2.3018   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    0.7631   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138    2.4605   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    3.9379   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    4.3602   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    2.0964   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.9974    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    1.1095    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -1.5481    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.7376    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.1361    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -2.6403    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -1.6997   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -4.0959   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -3.2491   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.2363    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.5690   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -0.6066    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.1711    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -3.8753    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -2.7842    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -2.1310   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -3.7407   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   -1.4827   -4.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8727   -4.0509   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7954   -0.3149   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3575   -0.5510   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1028   -0.6567    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8907    0.7172    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7998    2.2122    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0784    6.9262    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5616    7.8628    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8975    5.2587   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4500    0.7828    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5799   -4.5235   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9167   -4.0248    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58125  1  6
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 60127  1  6
 64128  1  0
 65129  1  0
M  END
Download

3D SDF for HMDB0004149 (Palmitelaidoyl-CoA)


  Mrv1652303192023122D          

 65 67  0  0  1  0            999 V2000
   17.5269   -4.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8595   -3.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2720   -5.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1919   -4.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4470   -5.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7569   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -8.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377   -8.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -7.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -7.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660   -6.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096   -5.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -5.0175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6659   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   -4.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -3.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -5.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -3.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -5.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -4.6048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -4.6048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074   -4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621   -5.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1370   -6.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7869   -6.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621   -6.5536    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9621   -7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   -4.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   -4.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6470   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6391   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   -5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4675   -3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3535   -4.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6392   -5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3535   -5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0679   -4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384   -8.3176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -9.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8110   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0965   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3820   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399   -8.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6687   -8.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9544   -8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826   -8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0968   -8.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8113   -8.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5255   -8.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2400   -8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9543   -8.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6688   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
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 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
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 46 44  2  0  0  0  0
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 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 52  1  0  0  0  0
 56 55  1  0  0  0  0
 54 51  1  0  0  0  0
 57 58  1  0  0  0  0
 58 56  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 57 59  2  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004149

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+/t26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
QBYOCCWNZAOZTL-HQCBLXLFSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.93

> <EXACT_MASS>
1003.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.96786594944156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
0.23638772218537277

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
237.7645

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004149 (Palmitelaidoyl-CoA)

HMDB0004149
     RDKit          3D
Palmitelaidoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   18.5369    2.2830   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424    1.2832   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5668    0.3045    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6398   -0.8303    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2202   -0.6395    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004149 (Palmitelaidoyl-CoA)

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0      32.717  -7.983   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      31.471  -7.078   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      32.241  -9.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.225  -7.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.701  -9.448   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      33.146 -10.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.125 -15.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.511 -16.296   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.791 -16.296   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.457 -15.526   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.124 -16.296   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.844 -13.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.457 -13.986   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      18.844 -11.676   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      16.177 -11.676   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.510 -10.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.178  -9.366   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.074  -7.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.844  -8.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.614  -7.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.510  -9.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.176  -8.596   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.511  -8.596   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.591  -8.596   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      27.671  -8.596   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.051  -7.056   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      23.051 -10.136   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      26.131  -7.056   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.131 -10.136   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      23.051  -8.596   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      26.131  -8.596   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      28.760  -7.507   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.796 -10.694   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      28.256 -12.233   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      31.336 -12.233   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      29.796 -12.233   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      29.796 -13.774   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      34.181  -7.507   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      35.326  -8.537   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.808  -6.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.660  -7.767   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      35.326 -10.077   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      36.339  -6.261   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      37.993  -8.537   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.660 -10.847   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      37.993 -10.077   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      39.327  -7.767   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      22.845 -15.526   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      24.179 -17.836   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.179 -16.296   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.512 -15.526   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.514 -16.296   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.180 -15.526   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.846 -16.296   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.847 -15.526   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.181 -16.296   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.848 -16.295   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.515 -15.528   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.181 -15.524   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.514 -16.294   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.848 -15.525   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.181 -16.295   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      41.515 -15.525   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      42.848 -16.296   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      44.182 -15.526   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9   10    7                                                       
CONECT   10   13    9   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   21   17   18   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   54                                                       
CONECT   52   53   55                                                       
CONECT   53   52   54                                                       
CONECT   54   53   51                                                       
CONECT   55   52   56                                                       
CONECT   56   55   58                                                       
CONECT   57   58   59                                                       
CONECT   58   57   56                                                       
CONECT   59   60   57                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END
Download

3D PDB for HMDB0004149 (Palmitelaidoyl-CoA)

COMPND    HMDB0004149
HETATM    1  C1  UNL     1      18.537   2.283  -0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.342   1.283  -0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.567   0.304   0.925  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.640  -0.830   1.108  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.220  -0.640   1.398  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.327   0.004   0.400  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.925   0.047   0.985  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.900  -0.574   0.361  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.558  -0.501   0.973  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.533   0.187   0.027  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.411  -0.610  -1.203  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.605  -0.128  -2.322  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.176   0.185  -2.174  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.853   1.346  -1.340  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.377   1.688  -1.181  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.677   2.089  -2.382  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.218   1.768  -3.479  1.00  0.00           O  
HETATM   18  S1  UNL     1       3.188   2.969  -2.551  1.00  0.00           S  
HETATM   19  C17 UNL     1       2.212   3.447  -1.188  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.316   2.464  -0.556  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.860   1.285   0.025  1.00  0.00           N  
HETATM   22  C19 UNL     1       0.978   0.320   0.643  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.250   0.572   0.648  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.516  -0.928   1.250  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.364  -1.720   1.880  1.00  0.00           C  
HETATM   26  N2  UNL     1      -0.582  -2.010   0.837  1.00  0.00           N  
HETATM   27  C22 UNL     1      -1.799  -2.728   1.084  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.015  -3.107   2.263  1.00  0.00           O  
HETATM   29  C23 UNL     1      -2.767  -3.009  -0.019  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.271  -2.556  -1.240  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.088  -2.313   0.310  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.867  -0.831   0.433  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.523  -2.833   1.674  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.165  -2.652  -0.668  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.863  -2.295  -1.974  1.00  0.00           O  
HETATM   36  P1  UNL     1      -6.119  -2.693  -3.031  1.00  0.00           P  
HETATM   37  O6  UNL     1      -6.331  -4.171  -2.994  1.00  0.00           O  
HETATM   38  O7  UNL     1      -5.684  -2.266  -4.613  1.00  0.00           O  
HETATM   39  O8  UNL     1      -7.531  -1.823  -2.628  1.00  0.00           O  
HETATM   40  P2  UNL     1      -8.805  -2.832  -2.221  1.00  0.00           P  
HETATM   41  O9  UNL     1      -8.240  -4.171  -1.789  1.00  0.00           O  
HETATM   42  O10 UNL     1      -9.854  -3.104  -3.531  1.00  0.00           O  
HETATM   43  O11 UNL     1      -9.685  -2.210  -0.902  1.00  0.00           O  
HETATM   44  C28 UNL     1      -9.759  -0.819  -0.947  1.00  0.00           C  
HETATM   45  C29 UNL     1     -10.542  -0.371   0.242  1.00  0.00           C  
HETATM   46  O12 UNL     1     -10.672   1.036   0.294  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.438   1.179   1.426  1.00  0.00           C  
HETATM   48  N3  UNL     1     -11.904   2.503   1.680  1.00  0.00           N  
HETATM   49  C31 UNL     1     -12.553   2.851   2.807  1.00  0.00           C  
HETATM   50  N4  UNL     1     -12.867   4.165   2.765  1.00  0.00           N  
HETATM   51  C32 UNL     1     -12.430   4.689   1.620  1.00  0.00           C  
HETATM   52  C33 UNL     1     -12.478   5.952   1.070  1.00  0.00           C  
HETATM   53  N5  UNL     1     -13.100   7.002   1.779  1.00  0.00           N  
HETATM   54  N6  UNL     1     -11.913   6.094  -0.141  1.00  0.00           N  
HETATM   55  C34 UNL     1     -11.333   5.081  -0.787  1.00  0.00           C  
HETATM   56  N7  UNL     1     -11.291   3.862  -0.247  1.00  0.00           N  
HETATM   57  C35 UNL     1     -11.822   3.626   0.943  1.00  0.00           C  
HETATM   58  C36 UNL     1     -12.625   0.256   1.138  1.00  0.00           C  
HETATM   59  O13 UNL     1     -13.006  -0.334   2.345  1.00  0.00           O  
HETATM   60  C37 UNL     1     -11.980  -0.794   0.224  1.00  0.00           C  
HETATM   61  O14 UNL     1     -12.224  -2.032   0.773  1.00  0.00           O  
HETATM   62  P3  UNL     1     -13.202  -3.007  -0.200  1.00  0.00           P  
HETATM   63  O15 UNL     1     -13.334  -2.444  -1.595  1.00  0.00           O  
HETATM   64  O16 UNL     1     -12.544  -4.573  -0.237  1.00  0.00           O  
HETATM   65  O17 UNL     1     -14.762  -3.143   0.464  1.00  0.00           O  
HETATM   66  H1  UNL     1      18.781   2.438   0.931  1.00  0.00           H  
HETATM   67  H2  UNL     1      19.379   1.891  -0.726  1.00  0.00           H  
HETATM   68  H3  UNL     1      18.208   3.252  -0.547  1.00  0.00           H  
HETATM   69  H4  UNL     1      16.482   1.987   0.071  1.00  0.00           H  
HETATM   70  H5  UNL     1      17.216   0.829  -1.140  1.00  0.00           H  
HETATM   71  H6  UNL     1      17.648   0.886   1.903  1.00  0.00           H  
HETATM   72  H7  UNL     1      18.640  -0.067   0.791  1.00  0.00           H  
HETATM   73  H8  UNL     1      16.791  -1.485   0.168  1.00  0.00           H  
HETATM   74  H9  UNL     1      17.059  -1.497   1.950  1.00  0.00           H  
HETATM   75  H10 UNL     1      15.156  -0.036   2.372  1.00  0.00           H  
HETATM   76  H11 UNL     1      14.710  -1.636   1.658  1.00  0.00           H  
HETATM   77  H12 UNL     1      14.589   1.001   0.047  1.00  0.00           H  
HETATM   78  H13 UNL     1      14.243  -0.644  -0.527  1.00  0.00           H  
HETATM   79  H14 UNL     1      12.772   0.579   1.902  1.00  0.00           H  
HETATM   80  H15 UNL     1      12.144  -1.092  -0.553  1.00  0.00           H  
HETATM   81  H16 UNL     1      10.624   0.052   1.927  1.00  0.00           H  
HETATM   82  H17 UNL     1      10.179  -1.508   1.227  1.00  0.00           H  
HETATM   83  H18 UNL     1       9.760   1.244  -0.071  1.00  0.00           H  
HETATM   84  H19 UNL     1       8.586   0.109   0.655  1.00  0.00           H  
HETATM   85  H20 UNL     1      10.481  -0.811  -1.578  1.00  0.00           H  
HETATM   86  H21 UNL     1       9.053  -1.650  -0.853  1.00  0.00           H  
HETATM   87  H22 UNL     1       8.767  -0.874  -3.187  1.00  0.00           H  
HETATM   88  H23 UNL     1       9.133   0.817  -2.723  1.00  0.00           H  
HETATM   89  H24 UNL     1       6.726   0.278  -3.206  1.00  0.00           H  
HETATM   90  H25 UNL     1       6.642  -0.752  -1.783  1.00  0.00           H  
HETATM   91  H26 UNL     1       7.253   1.292  -0.332  1.00  0.00           H  
HETATM   92  H27 UNL     1       7.302   2.302  -1.791  1.00  0.00           H  
HETATM   93  H28 UNL     1       4.873   0.763  -0.756  1.00  0.00           H  
HETATM   94  H29 UNL     1       5.314   2.460  -0.389  1.00  0.00           H  
HETATM   95  H30 UNL     1       2.862   3.938  -0.359  1.00  0.00           H  
HETATM   96  H31 UNL     1       1.578   4.360  -1.514  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.587   2.096  -1.350  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.624   2.997   0.173  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.867   1.110   0.027  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.915  -1.548   0.423  1.00  0.00           H  
HETATM  101  H36 UNL     1       2.303  -0.738   1.998  1.00  0.00           H  
HETATM  102  H37 UNL     1      -0.115  -1.136   2.688  1.00  0.00           H  
HETATM  103  H38 UNL     1       0.769  -2.640   2.349  1.00  0.00           H  
HETATM  104  H39 UNL     1      -0.401  -1.700  -0.137  1.00  0.00           H  
HETATM  105  H40 UNL     1      -2.905  -4.096  -0.088  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.719  -3.249  -1.700  1.00  0.00           H  
HETATM  107  H42 UNL     1      -4.770  -0.236   0.226  1.00  0.00           H  
HETATM  108  H43 UNL     1      -2.996  -0.569  -0.205  1.00  0.00           H  
HETATM  109  H44 UNL     1      -3.592  -0.607   1.497  1.00  0.00           H  
HETATM  110  H45 UNL     1      -4.136  -2.171   2.503  1.00  0.00           H  
HETATM  111  H46 UNL     1      -4.177  -3.875   1.776  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.641  -2.784   1.687  1.00  0.00           H  
HETATM  113  H48 UNL     1      -6.130  -2.131  -0.388  1.00  0.00           H  
HETATM  114  H49 UNL     1      -5.372  -3.741  -0.645  1.00  0.00           H  
HETATM  115  H50 UNL     1      -6.194  -1.483  -4.941  1.00  0.00           H  
HETATM  116  H51 UNL     1      -9.873  -4.051  -3.794  1.00  0.00           H  
HETATM  117  H52 UNL     1      -8.795  -0.315  -0.996  1.00  0.00           H  
HETATM  118  H53 UNL     1     -10.358  -0.551  -1.850  1.00  0.00           H  
HETATM  119  H54 UNL     1     -10.103  -0.657   1.205  1.00  0.00           H  
HETATM  120  H55 UNL     1     -10.891   0.717   2.259  1.00  0.00           H  
HETATM  121  H56 UNL     1     -12.800   2.212   3.630  1.00  0.00           H  
HETATM  122  H57 UNL     1     -14.078   6.926   2.100  1.00  0.00           H  
HETATM  123  H58 UNL     1     -12.562   7.863   1.979  1.00  0.00           H  
HETATM  124  H59 UNL     1     -10.898   5.259  -1.751  1.00  0.00           H  
HETATM  125  H60 UNL     1     -13.450   0.783   0.644  1.00  0.00           H  
HETATM  126  H61 UNL     1     -12.190  -0.394   2.896  1.00  0.00           H  
HETATM  127  H62 UNL     1     -12.459  -0.662  -0.774  1.00  0.00           H  
HETATM  128  H63 UNL     1     -11.580  -4.524  -0.052  1.00  0.00           H  
HETATM  129  H64 UNL     1     -14.917  -4.025   0.865  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    8   79
CONECT    8    9   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   99
CONECT   22   23   23   24
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104
CONECT   27   28   28   29
CONECT   29   30   31  105
CONECT   30  106
CONECT   31   32   33   34
CONECT   32  107  108  109
CONECT   33  110  111  112
CONECT   34   35  113  114
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  115
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  116
CONECT   43   44
CONECT   44   45  117  118
CONECT   45   46   60  119
CONECT   46   47
CONECT   47   48   58  120
CONECT   48   49   57
CONECT   49   50   50  121
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53  122  123
CONECT   54   55   55
CONECT   55   56  124
CONECT   56   57   57
CONECT   58   59   60  125
CONECT   59  126
CONECT   60   61  127
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  128
CONECT   65  129
END
Download

SMILES for HMDB0004149 (Palmitelaidoyl-CoA)

CCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0004149 (Palmitelaidoyl-CoA)

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+/t26-,30-,31-,32+,36-/m1/s1
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Synonyms
ValueSource
Palmitelaidoyl CoAHMDB
Palmitelaidoyl coenzyme AHMDB
Palmitelaidoyl-coenzyme AHMDB
trans-9-Hexadecenoyl CoAHMDB
trans-9-Hexadecenoyl coenzyme AHMDB
trans-9-Hexadecenoyl-CoAHMDB
trans-9-Hexadecenoyl-coenzyme AHMDB
CoA(16:1(9E))HMDB
Palmitelaidoyl-CoAHMDB
Chemical FormulaC37H64N7O17P3S
Average Molecular Weight1003.93
Monoisotopic Molecular Weight1003.329225797
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number62358-02-5
SMILES
CCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+/t26-,30-,31-,32+,36-/m1/s1
InChI KeyQBYOCCWNZAOZTL-HQCBLXLFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP2.33ALOGPS
logP0.24ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity237.76 m³·mol⁻¹ChemAxon
Polarizability100.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+233.44830932474
DeepCCS[M-H]-231.79530932474
DeepCCS[M-2H]-266.82930932474
DeepCCS[M+Na]+240.11430932474
AllCCS[M+H]+291.432859911
AllCCS[M+H-H2O]+292.032859911
AllCCS[M+NH4]+290.832859911
AllCCS[M+Na]+290.632859911
AllCCS[M-H]-297.032859911
AllCCS[M+Na-2H]-303.032859911
AllCCS[M+HCOO]-309.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 10V, Positive-QTOFsplash10-0udi-9000000000-f107abe30cc76fa0cbb82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 20V, Positive-QTOFsplash10-000i-3701100449-1daebfa666f3d861ba162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 40V, Positive-QTOFsplash10-0002-0101900000-678f9a53fb23aa18a2182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 10V, Negative-QTOFsplash10-0udi-9000000000-4677fa0a81e9ed6f8bdb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 20V, Negative-QTOFsplash10-0ug0-9010201301-01a8ca4b0d0831d2bbfa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitelaidoyl-CoA 40V, Negative-QTOFsplash10-004i-4101300209-c05bc6d50f95049cd9292021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023321
KNApSAcK IDNot Available
Chemspider ID103883399
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131841371
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceStudies on long chain cis- and trans-acyl-CoA esters and acyl-CoA dehydrogenase from rat heart mitochondria. Korsrud, G. O.; Conacher, H. B. S.; Jarvis, G. A.; Beare-Rogers, J. L. Health Prot. Branch, Health Welfare Canada, Ottawa, ON, Can.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Miyazaki M, Ntambi JM: Role of stearoyl-coenzyme A desaturase in lipid metabolism. Prostaglandins Leukot Essent Fatty Acids. 2003 Feb;68(2):113-21. [PubMed:12538075 ]
  2. Ensenauer R, He M, Willard JM, Goetzman ES, Corydon TJ, Vandahl BB, Mohsen AW, Isaya G, Vockley J: Human acyl-CoA dehydrogenase-9 plays a novel role in the mitochondrial beta-oxidation of unsaturated fatty acids. J Biol Chem. 2005 Sep 16;280(37):32309-16. Epub 2005 Jul 14. [PubMed:16020546 ]
  3. Ventura FV, Ruiter JP, Ijlst L, Almeida IT, Wanders RJ: Inhibition of oxidative phosphorylation by palmitoyl-CoA in digitonin permeabilized fibroblasts: implications for long-chain fatty acid beta-oxidation disorders. Biochim Biophys Acta. 1995 Aug 15;1272(1):14-20. [PubMed:7662716 ]
  4. Wolfgang MJ, Kurama T, Dai Y, Suwa A, Asaumi M, Matsumoto S, Cha SH, Shimokawa T, Lane MD: The brain-specific carnitine palmitoyltransferase-1c regulates energy homeostasis. Proc Natl Acad Sci U S A. 2006 May 9;103(19):7282-7. Epub 2006 May 1. [PubMed:16651524 ]