MiMeDB: Showing metabocard for Palmitoleyl-CoA (MMDBc0047952)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:18:31 UTC

Update Date

2022-09-01 02:13:03 UTC

MiMeDB ID

MMDBc0047952

Metabolite Identification

Common Name

Palmitoleyl-CoA

Description

Palmitoleyl-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 (PMID: 12538075 , 16020546 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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
   19.4936   -8.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2064   -8.3185    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
   20.9206   -8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6351   -8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3493   -8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0638   -8.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7781   -8.7321    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
 31 28  2  0  0  0  0
 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
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 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  2  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 60 56  1  0  0  0  0
 59 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
 64 65  1  0  0  0  0
M  END

HMDB0006532
     RDKit          3D
Palmitoleyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   19.5955    0.4729    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9871   -0.7557    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -0.3484   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7786    0.3849    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290    0.8559   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0607   -0.2814   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0730    0.3331   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878    0.0682   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -0.8959   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -0.3038   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   -1.3894    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722   -0.8395    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -0.1578    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.9698   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.0567   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    0.2091    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -0.6334    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172    1.5860    1.5512 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.6634    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.1865   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    2.0101    0.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.7321   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.6284   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    1.5847    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    2.2468    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    2.2273    1.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.2153    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    2.5611    3.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    1.8463    2.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1157    2.2216    3.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    0.4863    1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144    0.4665    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.4732    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432   -0.1227    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -1.3946    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -2.3161   -0.8019 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2837   -1.8150   -1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -3.8964   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530   -2.3679   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937   -2.8453   -0.9669 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5604   -4.2699   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548   -2.8041    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537   -1.8692   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2601   -0.9359   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3903    0.0078   -2.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4770   -0.7366   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191   -0.6268   -2.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0563   -1.9317   -1.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7546   -3.1540   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5386   -4.0578   -1.4450 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3448   -3.3924   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3194   -3.7632    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6720   -5.1355    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9672   -2.8221    0.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6888   -1.4970    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7313   -1.1641   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0496   -2.0532   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0163    0.0044   -0.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9438    0.8463   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8414    0.8182   -1.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1676    2.1118   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4245    3.2812   -0.6662 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4808    4.6466   -1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2143    3.3391    0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8363    2.7638   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4932    0.1290    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9604    1.2098    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9011    0.9069    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234   -1.4095    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8043   -1.2724   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3794    0.3356   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5040   -1.2824   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805   -0.2732    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559    1.2598    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9765    1.4399   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1229    1.5449   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7323   -1.0731   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847   -0.7079   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4629    1.0765   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132    0.5947   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8398   -1.5401   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -1.6152   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.4528    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.1912   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130   -2.2120   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -1.9097    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -1.5883    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1629   -0.0469    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477    0.7359    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    0.2969    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -1.1510   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546   -1.8352    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.5536   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    0.8825   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    3.6441    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.8997   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    2.9976   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.2343   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.0934    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    2.0586    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.5062    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    3.2934    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.6665   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    2.8319    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    2.5959    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    3.2028    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232    1.3570    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5513    0.5638    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023   -0.4381    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    0.0068    3.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -0.5780    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -1.4382    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.2477    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.4954   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -4.4892   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -2.5236    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617   -0.3691   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8865   -1.4739   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0345    0.6278   -3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3867   -0.0683   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0040   -3.3661   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4985   -5.5238    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0646   -5.7047   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1964   -0.7295    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7040   -0.7746   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2174    1.5084   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0682    0.7602   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6712    4.2093    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    2.1744   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
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 39 40  1  0
 40 41  2  0
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 43 44  1  0
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 46 47  1  0
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 49 50  2  0
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 51 52  2  0
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 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 47 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 62 65  1  0
 60 45  1  0
 57 48  1  0
 57 51  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
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  7 79  1  0
  8 80  1  0
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 11 85  1  0
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 12 87  1  0
 12 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 15 94  1  0
 19 95  1  0
 19 96  1  0
 20 97  1  0
 20 98  1  0
 21 99  1  0
 24100  1  0
 24101  1  0
 25102  1  0
 25103  1  0
 26104  1  0
 29105  1  6
 30106  1  0
 32107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 33111  1  0
 33112  1  0
 34113  1  0
 34114  1  0
 38115  1  0
 42116  1  0
 44117  1  0
 44118  1  0
 45119  1  6
 47120  1  6
 49121  1  0
 53122  1  0
 53123  1  0
 55124  1  0
 58125  1  1
 59126  1  0
 60127  1  1
 64128  1  0
 65129  1  0
M  END


  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
   19.4936   -8.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2064   -8.3185    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
   20.9206   -8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6351   -8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3493   -8.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0638   -8.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7781   -8.7321    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
 31 28  2  0  0  0  0
 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
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 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  2  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 60 56  1  0  0  0  0
 59 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
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047952

> <DATABASE_NAME>
MIME

> <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-MDMKAECGSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.93

> <EXACT_MASS>
1003.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.38307080669367

> <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-[(9Z)-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>
palmitoleoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006532
     RDKit          3D
Palmitoleyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   19.5955    0.4729    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9871   -0.7557    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -0.3484   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7786    0.3849    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290    0.8559   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0607   -0.2814   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0730    0.3331   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878    0.0682   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -0.8959   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -0.3038   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
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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      36.388 -16.295   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.719 -15.528   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.515 -15.528   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.052 -16.298   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.386 -15.529   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      41.719 -16.299   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      43.052 -15.530   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      44.386 -16.300   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   60                                                       
CONECT   57   58   60                                                       
CONECT   58   57   59                                                       
CONECT   59   58   61                                                       
CONECT   60   57   56                                                       
CONECT   61   59   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

COMPND    HMDB0006532
HETATM    1  C1  UNL     1      19.596   0.473   1.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.987  -0.756   0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.910  -0.348  -0.481  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.779   0.385   0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.729   0.856  -0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.061  -0.281  -1.523  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.073   0.333  -2.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.788   0.068  -2.396  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.182  -0.896  -1.492  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.128  -0.304  -0.560  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.546  -1.389   0.309  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.572  -0.839   1.284  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.351  -0.158   0.807  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.405  -0.970  -0.018  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.174  -0.057  -0.252  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.588   0.209   1.102  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.832  -0.633   1.970  1.00  0.00           O  
HETATM   18  S1  UNL     1       4.617   1.586   1.551  1.00  0.00           S  
HETATM   19  C17 UNL     1       4.065   2.663   0.267  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.868   2.186  -0.535  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.745   2.010   0.356  1.00  0.00           N  
HETATM   22  C19 UNL     1       0.421   1.732  -0.059  1.00  0.00           C  
HETATM   23  O2  UNL     1       0.137   1.628  -1.261  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.634   1.585   1.007  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.949   2.247   0.550  1.00  0.00           C  
HETATM   26  N2  UNL     1      -2.957   2.227   1.478  1.00  0.00           N  
HETATM   27  C22 UNL     1      -3.940   2.215   2.406  1.00  0.00           C  
HETATM   28  O3  UNL     1      -3.742   2.561   3.648  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.359   1.846   2.176  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.116   2.222   3.340  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.762   0.486   1.855  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.314   0.467   1.702  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.465  -0.473   2.992  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.243  -0.123   0.556  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.832  -1.395   0.541  1.00  0.00           O  
HETATM   36  P1  UNL     1      -5.507  -2.316  -0.802  1.00  0.00           P  
HETATM   37  O6  UNL     1      -4.284  -1.815  -1.514  1.00  0.00           O  
HETATM   38  O7  UNL     1      -5.169  -3.896  -0.236  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.853  -2.368  -1.851  1.00  0.00           O  
HETATM   40  P2  UNL     1      -8.194  -2.845  -0.967  1.00  0.00           P  
HETATM   41  O9  UNL     1      -8.560  -4.270  -1.353  1.00  0.00           O  
HETATM   42  O10 UNL     1      -7.855  -2.804   0.674  1.00  0.00           O  
HETATM   43  O11 UNL     1      -9.554  -1.869  -1.234  1.00  0.00           O  
HETATM   44  C28 UNL     1      -9.260  -0.936  -2.200  1.00  0.00           C  
HETATM   45  C29 UNL     1     -10.390   0.008  -2.525  1.00  0.00           C  
HETATM   46  O12 UNL     1     -11.477  -0.737  -2.955  1.00  0.00           O  
HETATM   47  C30 UNL     1     -12.519  -0.627  -2.077  1.00  0.00           C  
HETATM   48  N3  UNL     1     -13.056  -1.932  -1.703  1.00  0.00           N  
HETATM   49  C31 UNL     1     -12.755  -3.154  -2.105  1.00  0.00           C  
HETATM   50  N4  UNL     1     -13.539  -4.058  -1.445  1.00  0.00           N  
HETATM   51  C32 UNL     1     -14.345  -3.392  -0.615  1.00  0.00           C  
HETATM   52  C33 UNL     1     -15.319  -3.763   0.281  1.00  0.00           C  
HETATM   53  N5  UNL     1     -15.672  -5.136   0.484  1.00  0.00           N  
HETATM   54  N6  UNL     1     -15.967  -2.822   0.988  1.00  0.00           N  
HETATM   55  C34 UNL     1     -15.689  -1.497   0.849  1.00  0.00           C  
HETATM   56  N7  UNL     1     -14.731  -1.164  -0.033  1.00  0.00           N  
HETATM   57  C35 UNL     1     -14.050  -2.053  -0.769  1.00  0.00           C  
HETATM   58  C36 UNL     1     -12.016   0.004  -0.812  1.00  0.00           C  
HETATM   59  O13 UNL     1     -12.944   0.846  -0.199  1.00  0.00           O  
HETATM   60  C37 UNL     1     -10.841   0.818  -1.359  1.00  0.00           C  
HETATM   61  O14 UNL     1     -11.168   2.112  -1.586  1.00  0.00           O  
HETATM   62  P3  UNL     1     -10.424   3.281  -0.666  1.00  0.00           P  
HETATM   63  O15 UNL     1     -10.481   4.647  -1.264  1.00  0.00           O  
HETATM   64  O16 UNL     1     -11.214   3.339   0.833  1.00  0.00           O  
HETATM   65  O17 UNL     1      -8.836   2.764  -0.341  1.00  0.00           O  
HETATM   66  H1  UNL     1      20.493   0.129   1.724  1.00  0.00           H  
HETATM   67  H2  UNL     1      19.960   1.210   0.417  1.00  0.00           H  
HETATM   68  H3  UNL     1      18.901   0.907   1.913  1.00  0.00           H  
HETATM   69  H4  UNL     1      18.623  -1.410   1.310  1.00  0.00           H  
HETATM   70  H5  UNL     1      19.804  -1.272  -0.039  1.00  0.00           H  
HETATM   71  H6  UNL     1      18.379   0.336  -1.214  1.00  0.00           H  
HETATM   72  H7  UNL     1      17.504  -1.282  -0.933  1.00  0.00           H  
HETATM   73  H8  UNL     1      16.281  -0.273   0.956  1.00  0.00           H  
HETATM   74  H9  UNL     1      17.156   1.260   0.775  1.00  0.00           H  
HETATM   75  H10 UNL     1      14.977   1.440  -0.177  1.00  0.00           H  
HETATM   76  H11 UNL     1      16.123   1.545  -1.539  1.00  0.00           H  
HETATM   77  H12 UNL     1      14.732  -1.073  -0.856  1.00  0.00           H  
HETATM   78  H13 UNL     1      15.885  -0.708  -2.173  1.00  0.00           H  
HETATM   79  H14 UNL     1      14.463   1.077  -3.121  1.00  0.00           H  
HETATM   80  H15 UNL     1      12.113   0.595  -3.120  1.00  0.00           H  
HETATM   81  H16 UNL     1      12.840  -1.540  -0.916  1.00  0.00           H  
HETATM   82  H17 UNL     1      11.587  -1.615  -2.147  1.00  0.00           H  
HETATM   83  H18 UNL     1      11.581   0.453   0.086  1.00  0.00           H  
HETATM   84  H19 UNL     1      10.347   0.191  -1.153  1.00  0.00           H  
HETATM   85  H20 UNL     1      10.113  -2.212  -0.320  1.00  0.00           H  
HETATM   86  H21 UNL     1      11.350  -1.910   0.900  1.00  0.00           H  
HETATM   87  H22 UNL     1       9.317  -1.588   2.099  1.00  0.00           H  
HETATM   88  H23 UNL     1      10.163  -0.047   1.886  1.00  0.00           H  
HETATM   89  H24 UNL     1       8.648   0.736   0.146  1.00  0.00           H  
HETATM   90  H25 UNL     1       7.856   0.297   1.710  1.00  0.00           H  
HETATM   91  H26 UNL     1       7.815  -1.151  -1.006  1.00  0.00           H  
HETATM   92  H27 UNL     1       7.055  -1.835   0.539  1.00  0.00           H  
HETATM   93  H28 UNL     1       5.446  -0.554  -0.888  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.521   0.882  -0.686  1.00  0.00           H  
HETATM   95  H30 UNL     1       3.723   3.644   0.724  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.917   2.900  -0.420  1.00  0.00           H  
HETATM   97  H32 UNL     1       2.619   2.998  -1.236  1.00  0.00           H  
HETATM   98  H33 UNL     1       3.113   1.234  -1.050  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.967   2.093   1.401  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.277   2.059   1.931  1.00  0.00           H  
HETATM  101  H36 UNL     1      -0.812   0.506   1.212  1.00  0.00           H  
HETATM  102  H37 UNL     1      -1.689   3.293   0.212  1.00  0.00           H  
HETATM  103  H38 UNL     1      -2.213   1.666  -0.407  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.093   2.832   2.373  1.00  0.00           H  
HETATM  105  H40 UNL     1      -5.748   2.596   1.401  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.086   3.203   3.446  1.00  0.00           H  
HETATM  107  H42 UNL     1      -7.723   1.357   2.256  1.00  0.00           H  
HETATM  108  H43 UNL     1      -7.551   0.564   0.636  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.702  -0.438   2.156  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.889   0.007   3.911  1.00  0.00           H  
HETATM  111  H46 UNL     1      -4.378  -0.578   3.108  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.977  -1.438   2.854  1.00  0.00           H  
HETATM  113  H48 UNL     1      -4.141  -0.248   0.621  1.00  0.00           H  
HETATM  114  H49 UNL     1      -5.498   0.495  -0.299  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.902  -4.489  -0.967  1.00  0.00           H  
HETATM  116  H51 UNL     1      -8.680  -2.524   1.169  1.00  0.00           H  
HETATM  117  H52 UNL     1      -8.362  -0.369  -1.813  1.00  0.00           H  
HETATM  118  H53 UNL     1      -8.886  -1.474  -3.088  1.00  0.00           H  
HETATM  119  H54 UNL     1     -10.035   0.628  -3.380  1.00  0.00           H  
HETATM  120  H55 UNL     1     -13.387  -0.068  -2.506  1.00  0.00           H  
HETATM  121  H56 UNL     1     -12.004  -3.366  -2.844  1.00  0.00           H  
HETATM  122  H57 UNL     1     -15.499  -5.524   1.452  1.00  0.00           H  
HETATM  123  H58 UNL     1     -16.065  -5.705  -0.278  1.00  0.00           H  
HETATM  124  H59 UNL     1     -16.196  -0.729   1.408  1.00  0.00           H  
HETATM  125  H60 UNL     1     -11.704  -0.775  -0.094  1.00  0.00           H  
HETATM  126  H61 UNL     1     -13.217   1.508  -0.902  1.00  0.00           H  
HETATM  127  H62 UNL     1     -10.068   0.760  -0.568  1.00  0.00           H  
HETATM  128  H63 UNL     1     -11.671   4.209   0.948  1.00  0.00           H  
HETATM  129  H64 UNL     1      -8.487   2.174  -1.062  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

HMDB0006532
     RDKit          3D
Palmitoleyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   19.5955    0.4729    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9871   -0.7557    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -0.3484   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7786    0.3849    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290    0.8559   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0607   -0.2814   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0730    0.3331   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7878    0.0682   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -0.8959   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -0.3038   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   -1.3894    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722   -0.8395    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -0.1578    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -0.9698   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄N₇O₁₇P₃S

Average Molecular Weight

1003.93

Monoisotopic Molecular Weight

1003.329225797

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(9Z)-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

palmitoleoyl-coa

CAS Registry Number

18198-76-0

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-MDMKAECGSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	2.33	ALOGPS
logP	0.24	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	237.76 m³·mol⁻¹	ChemAxon
Polarizability	100.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-f107abe30cc76fa0cbb8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3701100449-1daebfa666f3d861ba16	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0101900000-678f9a53fb23aa18a218	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-4677fa0a81e9ed6f8bdb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ug0-9010201301-01a8ca4b0d0831d2bbfa	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4101300209-c05bc6d50f95049cd929	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Firmicutes	243	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
Proteobacteria	176	Human Feces; Human ; Pig	Metabolic reconstruction
Actinobacteria	117	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	126	Human Feces; Human	Metabolic reconstruction
Synergistetes	4	Human Feces	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
Candidatus Melainabacteria	1	Human Feces	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction
Crenarchaeota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Miyazaki M, Ntambi JM: Role of stearoyl-coenzyme A desaturase in lipid metabolism. Prostaglandins Leukot Essent Fatty Acids. 2003 Feb;68(2):113-21. doi: 10.1016/s0952-3278(02)00261-2. [PubMed:12538075 ]
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. doi: 10.1074/jbc.M504460200. Epub 2005 Jul 14. [PubMed:16020546 ]

Showing metabocard for Palmitoleyl-CoA (MMDBc0047952)

MOL for #<Metabolite:0x000055b76e1f8210>

3D MOL for #<Metabolite:0x000055b76e1f8210>

3D SDF for #<Metabolite:0x000055b76e1f8210>

3D-SDF for #<Metabolite:0x000055b76e1f8210>

PDB for #<Metabolite:0x000055b76e1f8210>

3D PDB for #<Metabolite:0x000055b76e1f8210>

SMILES for #<Metabolite:0x000055b76e1f8210>

INCHI for #<Metabolite:0x000055b76e1f8210>

Structure for #<Metabolite:0x000055b76e1f8210>

3D Structure for #<Metabolite:0x000055b76e1f8210>