Hmdb loader

Showing metabocard for (2S)-Pristanoyl-CoA (HMDB0060182)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:02:07 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060182
Secondary Accession Numbers
  • HMDB60182
Metabolite Identification
Common Name(2S)-Pristanoyl-CoA
Description(2S)-Pristanoyl-CoA 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 (2S)-Pristanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060182 ((2S)-Pristanoyl-CoA)


  Mrv0541 05091314022D          

 68 70  0  0  0  0            999 V2000
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   29.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   26.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7323   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0917   32.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5584   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2754   30.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8452   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   32.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   30.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0291   29.8686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4175   24.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1511   33.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3112   32.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1686   31.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2728   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8185   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9786   31.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6437   33.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   31.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4016   30.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   25.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   27.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2590   27.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   29.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   28.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   26.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3617   31.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2006   29.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   28.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5875   28.5096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8465   28.5542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   27.3167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  1  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27  4  1  1  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  5  1  1  0  0  0
 28 16  1  0  0  0  0
 29 21  1  6  0  0  0
 30 17  1  0  0  0  0
 33 29  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39 28  1  0  0  0  0
 40  6  1  0  0  0  0
 40  7  1  0  0  0  0
 40 22  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 19  1  4  0  0  0
 42 30  2  0  0  0  0
 43 18  1  4  0  0  0
 43 37  2  0  0  0  0
 44 23  2  0  0  0  0
 44 35  1  0  0  0  0
 45 23  1  0  0  0  0
 45 36  2  0  0  0  0
 46 24  2  0  0  0  0
 46 31  1  0  0  0  0
 47 24  1  0  0  0  0
 47 36  1  0  0  0  0
 38 47  1  6  0  0  0
 48 30  1  0  0  0  0
 32 49  1  6  0  0  0
 34 50  1  1  0  0  0
 51 37  1  0  0  0  0
 52 39  2  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 29  1  0  0  0  0
 62 38  1  0  0  0  0
 33 63  1  6  0  0  0
 65 53  1  0  0  0  0
 65 54  1  0  0  0  0
 65 55  2  0  0  0  0
 65 63  1  0  0  0  0
 66 56  1  0  0  0  0
 66 57  2  0  0  0  0
 66 60  1  0  0  0  0
 66 64  1  0  0  0  0
 67 58  1  0  0  0  0
 67 59  2  0  0  0  0
 67 61  1  0  0  0  0
 67 64  1  0  0  0  0
 68 20  1  0  0  0  0
 68 39  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060182 ((2S)-Pristanoyl-CoA)

HMDB0060182
     RDKit          3D
(2S)-Pristanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
   16.1659    0.1052   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3448    0.1713    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3705   -0.8401    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0504    0.0741    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3432   -1.2527    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756   -1.2311    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454   -2.4635    1.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9588   -3.7146    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978   -2.6265    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824   -1.4663   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -1.6031   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   -0.4197   -1.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9624    0.8331   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -0.3294   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.9020   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    1.0601   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    2.1998   -0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4141    2.0664   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    3.5454   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.6770   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    4.9044    0.4578 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    4.8328    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    4.6746    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    3.4584   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.5673    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.4508   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.7231    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    1.4457    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.3376    1.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.6247    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -1.5673    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -1.0221    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3595   -1.1911   -1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.0611    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.3146   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.3880    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.3787    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341    0.6444    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    0.2493   -0.0457 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1460    0.2547    1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848   -1.3088   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623    1.2869   -1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4259    1.2042   -1.4996 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7814    0.9273   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0572    2.7345   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1776    0.0400   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0754   -0.7499   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6704   -1.7431   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5680   -2.6136   -0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5988   -2.8702   -0.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8356   -2.5424   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0352   -2.7153   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2652   -2.3405   -2.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8777   -1.9243   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1464   -1.4329   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0635   -1.3020   -1.8957 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4334   -1.1047    0.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5243   -1.2458    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3102   -1.7190    1.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9838   -2.0536   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1635   -2.2916    1.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9842   -2.1025    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4072   -1.0477    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2292   -0.1195    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613    1.4454    0.7780 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.7800    1.6676    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4029    1.7717    1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1937    2.5003   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9517    0.7524   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2571   -0.9278   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1946    0.5652   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588    1.1871    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1403   -1.1023    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -1.7230    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3889   -0.3645    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4260    0.9470    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    0.1870    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705   -1.3185   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -2.0522    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214   -0.3058    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214   -1.1974    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -2.3512    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3729   -3.6069    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2199   -4.5397    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7250   -4.0349    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103   -2.8292   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -3.5315    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245   -0.4801   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8535   -1.5466    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7401   -1.6150   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -2.5187   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -0.5216   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    1.2847   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    0.5742   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    1.5089   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -0.1957    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782   -1.2321   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    1.7538   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.8383   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    1.2265    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.1368   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    2.1087    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    1.1874   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    1.9259   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.9987   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    5.7178    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    3.9650    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    4.9766    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    5.4896   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.5748   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    3.4688    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.0975    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.3264    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.7897    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.3353    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -1.9821    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.4048   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.2404    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.3270   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.2329   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.0405    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    1.4853    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.1037    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -1.3061    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.5416   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934   -1.9545   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7252    3.3641   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8214   -0.1181   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4635   -1.2863   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8613   -2.3337    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5851   -4.0002    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3246   -3.0941   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7152   -2.0705   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0962   -0.4365   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8066   -0.9656    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3250   -2.9555    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2660   -2.9508    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132   -0.6755    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6999    2.7077    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5170    2.0435   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
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 39 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
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 58 59  1  0
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 65 66  2  0
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 11 90  1  0
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 12 92  1  6
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 15 98  1  0
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 16100  1  0
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 17102  1  1
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 18105  1  0
 22106  1  0
 22107  1  0
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 31115  1  0
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 56134  1  0
 58135  1  0
 61136  1  1
 62137  1  0
 63138  1  1
 67139  1  0
 68140  1  0
M  END
Download

3D SDF for HMDB0060182 ((2S)-Pristanoyl-CoA)


  Mrv0541 05091314022D          

 68 70  0  0  0  0            999 V2000
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   23.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   29.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   26.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7323   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0917   32.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5584   24.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2754   30.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8452   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   32.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   30.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0291   29.8686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4175   24.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1511   33.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3112   32.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1686   31.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2728   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8185   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9786   31.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6437   33.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   31.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4016   30.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   25.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   27.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2590   27.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   29.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   28.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   26.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3617   31.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2006   29.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   28.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5875   28.5096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8465   28.5542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   27.3167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  1  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27  4  1  1  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  5  1  1  0  0  0
 28 16  1  0  0  0  0
 29 21  1  6  0  0  0
 30 17  1  0  0  0  0
 33 29  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39 28  1  0  0  0  0
 40  6  1  0  0  0  0
 40  7  1  0  0  0  0
 40 22  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 19  1  4  0  0  0
 42 30  2  0  0  0  0
 43 18  1  4  0  0  0
 43 37  2  0  0  0  0
 44 23  2  0  0  0  0
 44 35  1  0  0  0  0
 45 23  1  0  0  0  0
 45 36  2  0  0  0  0
 46 24  2  0  0  0  0
 46 31  1  0  0  0  0
 47 24  1  0  0  0  0
 47 36  1  0  0  0  0
 38 47  1  6  0  0  0
 48 30  1  0  0  0  0
 32 49  1  6  0  0  0
 34 50  1  1  0  0  0
 51 37  1  0  0  0  0
 52 39  2  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 29  1  0  0  0  0
 62 38  1  0  0  0  0
 33 63  1  6  0  0  0
 65 53  1  0  0  0  0
 65 54  1  0  0  0  0
 65 55  2  0  0  0  0
 65 63  1  0  0  0  0
 66 56  1  0  0  0  0
 66 57  2  0  0  0  0
 66 60  1  0  0  0  0
 66 64  1  0  0  0  0
 67 58  1  0  0  0  0
 67 59  2  0  0  0  0
 67 61  1  0  0  0  0
 67 64  1  0  0  0  0
 68 20  1  0  0  0  0
 68 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060182

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28-,29-,32+,33+,34-,38-/m0/s1

> <INCHI_KEY>
XYJPSQPVCBNZHT-SCUPUGGFSA-N

> <FORMULA>
C40H72N7O17P3S

> <MOLECULAR_WEIGHT>
1048.023

> <EXACT_MASS>
1047.391824139

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
105.07534040393645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6S,10S)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
0.8685714497238495

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.90244403622334

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206408967685794

> <JCHEM_PKA_STRONGEST_BASIC>
4.926933589091285

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
251.31060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6S,10S)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060182 ((2S)-Pristanoyl-CoA)

HMDB0060182
     RDKit          3D
(2S)-Pristanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
   16.1659    0.1052   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3448    0.1713    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3705   -0.8401    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0504    0.0741    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3432   -1.2527    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756   -1.2311    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454   -2.4635    1.3652 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9588   -3.7146    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978   -2.6265    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824   -1.4663   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -1.6031   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   -0.4197   -1.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9624    0.8331   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -0.3294   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.9020   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    1.0601   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    2.1998   -0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4141    2.0664   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    3.5454   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.6770   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    4.9044    0.4578 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    4.8328    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    4.6746    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    3.4584   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.5673    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.4508   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.7231    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    1.4457    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.3376    1.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.6247    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -1.5673    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -1.0221    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3595   -1.1911   -1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.0611    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.3146   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.3880    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.3787    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341    0.6444    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    0.2493   -0.0457 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1460    0.2547    1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1848   -1.3088   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623    1.2869   -1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4259    1.2042   -1.4996 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7814    0.9273   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0572    2.7345   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1776    0.0400   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0754   -0.7499   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6704   -1.7431   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5680   -2.6136   -0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5988   -2.8702   -0.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8356   -2.5424   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0352   -2.7153   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2652   -2.3405   -2.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8777   -1.9243   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1464   -1.4329   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0635   -1.3020   -1.8957 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4334   -1.1047    0.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5243   -1.2458    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3102   -1.7190    1.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9838   -2.0536   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1635   -2.2916    1.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9842   -2.1025    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4072   -1.0477    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2292   -0.1195    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613    1.4454    0.7780 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.7800    1.6676    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4029    1.7717    1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1937    2.5003   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9517    0.7524   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2571   -0.9278   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1946    0.5652   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588    1.1871    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1403   -1.1023    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -1.7230    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3889   -0.3645    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4260    0.9470    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    0.1870    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705   -1.3185   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -2.0522    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214   -0.3058    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4214   -1.1974    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935   -2.3512    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3729   -3.6069    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2199   -4.5397    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7250   -4.0349    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103   -2.8292   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -3.5315    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245   -0.4801   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8535   -1.5466    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7401   -1.6150   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -2.5187   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -0.5216   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    1.2847   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    0.5742   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    1.5089   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -0.1957    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782   -1.2321   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    1.7538   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.8383   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    1.2265    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.1368   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    2.1087    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    1.1874   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    1.9259   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.9987   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    5.7178    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    3.9650    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    4.9766    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    5.4896   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.5748   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    3.4688    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.0975    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.3264    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.7897    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.3353    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -1.9821    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.4048   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.2404    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.3270   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.2329   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.0405    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    1.4853    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.1037    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -1.3061    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.5416   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934   -1.9545   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7252    3.3641   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8214   -0.1181   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4635   -1.2863   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8613   -2.3337    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3250   -2.9555    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2660   -2.9508    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132   -0.6755    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6999    2.7077    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5170    2.0435   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 67139  1  0
 68140  1  0
M  END
Download

PDB for HMDB0060182 ((2S)-Pristanoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.371  45.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.705  43.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.040  43.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.374  43.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.709  43.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.919  47.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.839  47.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.372  44.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.707  44.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.042  44.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.039  45.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.706  45.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.373  45.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.041  45.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.708  45.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.375  45.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.045  45.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.378  44.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.044  44.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.710  45.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.380  55.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.379  48.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.167  59.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.238  60.973   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.705  44.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.040  44.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.374  44.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.709  44.831   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.714  56.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.711  44.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.675  61.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.151  56.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.121  55.755   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.379  45.601   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.082  62.118   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.514  59.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.046  44.831   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.381  58.233   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.043  45.601   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.379  47.141   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      45.243  63.649   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      26.377  45.601   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      31.712  45.601   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      46.328  61.213   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      44.760  59.055   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      42.268  62.118   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      42.008  59.640   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      27.711  43.291   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      43.683  56.738   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      35.713  44.831   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      33.046  43.291   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.043  47.141   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      39.266  54.362   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      41.327  52.073   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      39.152  52.188   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      37.817  51.967   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      36.277  54.635   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.253  50.991   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      34.173  50.991   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      38.380  54.071   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      35.713  49.451   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      39.875  57.913   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      41.441  54.248   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      35.713  52.531   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      40.297  53.218   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0      37.047  53.301   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      35.713  50.991   0.000  0.00  0.00           P+0
HETATM   68  S   UNK     0      22.376  44.831   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   40                                                            
CONECT    7   40                                                            
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   16                                                       
CONECT   11    8   25                                                       
CONECT   12    8   26                                                       
CONECT   13    9   26                                                       
CONECT   14    9   27                                                       
CONECT   15   10   27                                                       
CONECT   16   10   28                                                       
CONECT   17   18   30                                                       
CONECT   18   17   43                                                       
CONECT   19   20   42                                                       
CONECT   20   19   68                                                       
CONECT   21   29   60                                                       
CONECT   22   40   61                                                       
CONECT   23   44   45                                                       
CONECT   24   46   47                                                       
CONECT   25    1    2   11                                                  
CONECT   26    3   12   13                                                  
CONECT   27    4   14   15                                                  
CONECT   28    5   16   39                                                  
CONECT   29   21   33   62                                                  
CONECT   30   17   42   48                                                  
CONECT   31   35   36   46                                                  
CONECT   32   33   38   49                                                  
CONECT   33   29   32   63                                                  
CONECT   34   37   40   50                                                  
CONECT   35   31   41   44                                                  
CONECT   36   31   45   47                                                  
CONECT   37   34   43   51                                                  
CONECT   38   32   47   62                                                  
CONECT   39   28   52   68                                                  
CONECT   40    6    7   22   34                                             
CONECT   41   35                                                            
CONECT   42   19   30                                                       
CONECT   43   18   37                                                       
CONECT   44   23   35                                                       
CONECT   45   23   36                                                       
CONECT   46   24   31                                                       
CONECT   47   24   36   38                                                  
CONECT   48   30                                                            
CONECT   49   32                                                            
CONECT   50   34                                                            
CONECT   51   37                                                            
CONECT   52   39                                                            
CONECT   53   65                                                            
CONECT   54   65                                                            
CONECT   55   65                                                            
CONECT   56   66                                                            
CONECT   57   66                                                            
CONECT   58   67                                                            
CONECT   59   67                                                            
CONECT   60   21   66                                                       
CONECT   61   22   67                                                       
CONECT   62   29   38                                                       
CONECT   63   33   65                                                       
CONECT   64   66   67                                                       
CONECT   65   53   54   55   63                                             
CONECT   66   56   57   60   64                                             
CONECT   67   58   59   61   64                                             
CONECT   68   20   39                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0060182 ((2S)-Pristanoyl-CoA)

COMPND    HMDB0060182
HETATM    1  C1  UNL     1      16.166   0.105  -1.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.345   0.171   0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.370  -0.840   0.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.050   0.074   0.991  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.343  -1.253   0.694  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.076  -1.231   1.520  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.245  -2.464   1.365  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.959  -3.715   1.772  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.598  -2.626   0.029  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.682  -1.466  -0.246  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.009  -1.603  -1.601  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.102  -0.420  -1.842  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.962   0.833  -1.805  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.997  -0.329  -0.816  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.143   0.902  -1.160  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.026   1.060  -0.189  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.082   2.200  -0.423  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.414   2.066  -1.793  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.666   3.545  -0.336  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.787   3.677  -0.911  1.00  0.00           O  
HETATM   21  S1  UNL     1       4.963   4.904   0.458  1.00  0.00           S  
HETATM   22  C20 UNL     1       3.460   4.833   1.331  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.174   4.675   0.580  1.00  0.00           C  
HETATM   24  N1  UNL     1       2.019   3.458  -0.101  1.00  0.00           N  
HETATM   25  C22 UNL     1       1.111   2.567   0.021  1.00  0.00           C  
HETATM   26  O2  UNL     1       1.231   1.451  -0.808  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.013   2.723   0.980  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.240   1.446   1.793  1.00  0.00           C  
HETATM   29  N2  UNL     1      -0.578   0.338   1.126  1.00  0.00           N  
HETATM   30  C25 UNL     1      -0.949  -0.625   0.542  1.00  0.00           C  
HETATM   31  O3  UNL     1       0.013  -1.567   0.067  1.00  0.00           O  
HETATM   32  C26 UNL     1      -2.359  -1.022   0.209  1.00  0.00           C  
HETATM   33  O4  UNL     1      -2.359  -1.191  -1.190  1.00  0.00           O  
HETATM   34  C27 UNL     1      -3.350   0.061   0.523  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.021   1.315  -0.288  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.409   0.388   1.993  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.732  -0.379   0.096  1.00  0.00           C  
HETATM   38  O5  UNL     1      -5.634   0.644   0.396  1.00  0.00           O  
HETATM   39  P1  UNL     1      -7.213   0.249  -0.046  1.00  0.00           P  
HETATM   40  O6  UNL     1      -8.146   0.255   1.142  1.00  0.00           O  
HETATM   41  O7  UNL     1      -7.185  -1.309  -0.697  1.00  0.00           O  
HETATM   42  O8  UNL     1      -7.762   1.287  -1.265  1.00  0.00           O  
HETATM   43  P2  UNL     1      -9.426   1.204  -1.500  1.00  0.00           P  
HETATM   44  O9  UNL     1      -9.781   0.927  -2.947  1.00  0.00           O  
HETATM   45  O10 UNL     1     -10.057   2.734  -1.111  1.00  0.00           O  
HETATM   46  O11 UNL     1     -10.178   0.040  -0.570  1.00  0.00           O  
HETATM   47  C31 UNL     1     -11.075  -0.750  -1.319  1.00  0.00           C  
HETATM   48  C32 UNL     1     -11.670  -1.743  -0.382  1.00  0.00           C  
HETATM   49  O12 UNL     1     -12.568  -2.614  -0.922  1.00  0.00           O  
HETATM   50  C33 UNL     1     -13.599  -2.870  -0.004  1.00  0.00           C  
HETATM   51  N3  UNL     1     -14.836  -2.542  -0.596  1.00  0.00           N  
HETATM   52  C34 UNL     1     -15.035  -2.715  -1.941  1.00  0.00           C  
HETATM   53  N4  UNL     1     -16.265  -2.340  -2.246  1.00  0.00           N  
HETATM   54  C35 UNL     1     -16.878  -1.924  -1.121  1.00  0.00           C  
HETATM   55  C36 UNL     1     -18.146  -1.433  -0.842  1.00  0.00           C  
HETATM   56  N5  UNL     1     -19.063  -1.302  -1.896  1.00  0.00           N  
HETATM   57  N6  UNL     1     -18.433  -1.105   0.431  1.00  0.00           N  
HETATM   58  C37 UNL     1     -17.524  -1.246   1.409  1.00  0.00           C  
HETATM   59  N7  UNL     1     -16.310  -1.719   1.126  1.00  0.00           N  
HETATM   60  C38 UNL     1     -15.984  -2.054  -0.108  1.00  0.00           C  
HETATM   61  C39 UNL     1     -13.163  -2.292   1.246  1.00  0.00           C  
HETATM   62  O13 UNL     1     -13.984  -2.102   2.288  1.00  0.00           O  
HETATM   63  C40 UNL     1     -12.407  -1.048   0.781  1.00  0.00           C  
HETATM   64  O14 UNL     1     -13.229  -0.120   0.206  1.00  0.00           O  
HETATM   65  P3  UNL     1     -13.061   1.445   0.778  1.00  0.00           P  
HETATM   66  O15 UNL     1     -11.780   1.668   1.534  1.00  0.00           O  
HETATM   67  O16 UNL     1     -14.403   1.772   1.791  1.00  0.00           O  
HETATM   68  O17 UNL     1     -13.194   2.500  -0.546  1.00  0.00           O  
HETATM   69  H1  UNL     1      16.952   0.752  -1.738  1.00  0.00           H  
HETATM   70  H2  UNL     1      16.257  -0.928  -1.665  1.00  0.00           H  
HETATM   71  H3  UNL     1      15.195   0.565  -1.524  1.00  0.00           H  
HETATM   72  H4  UNL     1      16.759   1.187   0.470  1.00  0.00           H  
HETATM   73  H5  UNL     1      17.140  -1.102   1.759  1.00  0.00           H  
HETATM   74  H6  UNL     1      17.451  -1.723   0.053  1.00  0.00           H  
HETATM   75  H7  UNL     1      18.389  -0.365   0.711  1.00  0.00           H  
HETATM   76  H8  UNL     1      14.426   0.947   0.675  1.00  0.00           H  
HETATM   77  H9  UNL     1      15.266   0.187   2.058  1.00  0.00           H  
HETATM   78  H10 UNL     1      14.170  -1.319  -0.375  1.00  0.00           H  
HETATM   79  H11 UNL     1      15.034  -2.052   1.011  1.00  0.00           H  
HETATM   80  H12 UNL     1      12.521  -0.306   1.354  1.00  0.00           H  
HETATM   81  H13 UNL     1      13.421  -1.197   2.594  1.00  0.00           H  
HETATM   82  H14 UNL     1      11.394  -2.351   2.106  1.00  0.00           H  
HETATM   83  H15 UNL     1      13.373  -3.607   2.797  1.00  0.00           H  
HETATM   84  H16 UNL     1      12.220  -4.540   1.841  1.00  0.00           H  
HETATM   85  H17 UNL     1      13.725  -4.035   1.026  1.00  0.00           H  
HETATM   86  H18 UNL     1      12.310  -2.829  -0.796  1.00  0.00           H  
HETATM   87  H19 UNL     1      10.940  -3.531   0.101  1.00  0.00           H  
HETATM   88  H20 UNL     1      11.125  -0.480  -0.111  1.00  0.00           H  
HETATM   89  H21 UNL     1       9.853  -1.547   0.508  1.00  0.00           H  
HETATM   90  H22 UNL     1      10.740  -1.615  -2.441  1.00  0.00           H  
HETATM   91  H23 UNL     1       9.378  -2.519  -1.632  1.00  0.00           H  
HETATM   92  H24 UNL     1       8.601  -0.522  -2.837  1.00  0.00           H  
HETATM   93  H25 UNL     1       9.851   1.285  -0.783  1.00  0.00           H  
HETATM   94  H26 UNL     1      11.015   0.574  -2.014  1.00  0.00           H  
HETATM   95  H27 UNL     1       9.610   1.509  -2.608  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.358  -0.196   0.211  1.00  0.00           H  
HETATM   97  H29 UNL     1       7.378  -1.232  -0.861  1.00  0.00           H  
HETATM   98  H30 UNL     1       7.837   1.754  -1.111  1.00  0.00           H  
HETATM   99  H31 UNL     1       6.777   0.838  -2.195  1.00  0.00           H  
HETATM  100  H32 UNL     1       6.443   1.226   0.854  1.00  0.00           H  
HETATM  101  H33 UNL     1       5.404   0.137  -0.095  1.00  0.00           H  
HETATM  102  H34 UNL     1       4.289   2.109   0.355  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.754   1.187  -1.806  1.00  0.00           H  
HETATM  104  H36 UNL     1       5.175   1.926  -2.602  1.00  0.00           H  
HETATM  105  H37 UNL     1       3.876   2.999  -2.068  1.00  0.00           H  
HETATM  106  H38 UNL     1       3.328   5.718   2.052  1.00  0.00           H  
HETATM  107  H39 UNL     1       3.519   3.965   2.099  1.00  0.00           H  
HETATM  108  H40 UNL     1       1.323   4.977   1.236  1.00  0.00           H  
HETATM  109  H41 UNL     1       2.218   5.490  -0.234  1.00  0.00           H  
HETATM  110  H42 UNL     1       1.628   0.575  -0.490  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.299   3.469   1.751  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.893   3.098   0.496  1.00  0.00           H  
HETATM  113  H45 UNL     1       0.745   1.326   2.369  1.00  0.00           H  
HETATM  114  H46 UNL     1      -0.946   1.790   2.607  1.00  0.00           H  
HETATM  115  H47 UNL     1       0.179  -2.335   0.701  1.00  0.00           H  
HETATM  116  H48 UNL     1      -2.628  -1.982   0.660  1.00  0.00           H  
HETATM  117  H49 UNL     1      -2.684  -0.405  -1.675  1.00  0.00           H  
HETATM  118  H50 UNL     1      -3.122   2.240   0.285  1.00  0.00           H  
HETATM  119  H51 UNL     1      -3.617   1.327  -1.217  1.00  0.00           H  
HETATM  120  H52 UNL     1      -1.952   1.233  -0.576  1.00  0.00           H  
HETATM  121  H53 UNL     1      -4.334  -0.040   2.457  1.00  0.00           H  
HETATM  122  H54 UNL     1      -3.453   1.485   2.173  1.00  0.00           H  
HETATM  123  H55 UNL     1      -2.568  -0.104   2.545  1.00  0.00           H  
HETATM  124  H56 UNL     1      -5.049  -1.306   0.594  1.00  0.00           H  
HETATM  125  H57 UNL     1      -4.806  -0.542  -1.004  1.00  0.00           H  
HETATM  126  H58 UNL     1      -7.693  -1.955  -0.144  1.00  0.00           H  
HETATM  127  H59 UNL     1      -9.725   3.364  -1.787  1.00  0.00           H  
HETATM  128  H60 UNL     1     -11.821  -0.118  -1.830  1.00  0.00           H  
HETATM  129  H61 UNL     1     -10.464  -1.286  -2.068  1.00  0.00           H  
HETATM  130  H62 UNL     1     -10.861  -2.334   0.090  1.00  0.00           H  
HETATM  131  H63 UNL     1     -13.585  -4.000   0.093  1.00  0.00           H  
HETATM  132  H64 UNL     1     -14.325  -3.094  -2.682  1.00  0.00           H  
HETATM  133  H65 UNL     1     -19.715  -2.071  -2.116  1.00  0.00           H  
HETATM  134  H66 UNL     1     -19.096  -0.437  -2.459  1.00  0.00           H  
HETATM  135  H67 UNL     1     -17.807  -0.966   2.427  1.00  0.00           H  
HETATM  136  H68 UNL     1     -12.325  -2.956   1.640  1.00  0.00           H  
HETATM  137  H69 UNL     1     -14.266  -2.951   2.670  1.00  0.00           H  
HETATM  138  H70 UNL     1     -11.713  -0.676   1.534  1.00  0.00           H  
HETATM  139  H71 UNL     1     -14.700   2.708   1.647  1.00  0.00           H  
HETATM  140  H72 UNL     1     -13.517   2.043  -1.366  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   72
CONECT    3   73   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8    9   82
CONECT    8   83   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   14   92
CONECT   13   93   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18   19  102
CONECT   18  103  104  105
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  106  107
CONECT   23   24  108  109
CONECT   24   25   25
CONECT   25   26   27
CONECT   26  110
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  115
CONECT   32   33   34  116
CONECT   33  117
CONECT   34   35   36   37
CONECT   35  118  119  120
CONECT   36  121  122  123
CONECT   37   38  124  125
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  126
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  127
CONECT   46   47
CONECT   47   48  128  129
CONECT   48   49   63  130
CONECT   49   50
CONECT   50   51   61  131
CONECT   51   52   60
CONECT   52   53   53  132
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  133  134
CONECT   57   58   58
CONECT   58   59  135
CONECT   59   60   60
CONECT   61   62   63  136
CONECT   62  137
CONECT   63   64  138
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  139
CONECT   68  140
END
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SMILES for HMDB0060182 ((2S)-Pristanoyl-CoA)

CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
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INCHI for HMDB0060182 ((2S)-Pristanoyl-CoA)

InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28-,29-,32+,33+,34-,38-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC40H72N7O17P3S
Average Molecular Weight1048.023
Monoisotopic Molecular Weight1047.391824139
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6S,10S)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6S,10S)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
InChI Identifier
InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28-,29-,32+,33+,34-,38-/m0/s1
InChI KeyXYJPSQPVCBNZHT-SCUPUGGFSA-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 diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Diterpenoid
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Azole
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Primary amine
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 Solubility0.52 g/LALOGPS
logP3.1ALOGPS
logP0.87ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity251.31 m³·mol⁻¹ChemAxon
Polarizability105.08 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-2H]-305.20230932474
DeepCCS[M+Na]+279.16230932474
AllCCS[M+H]+306.932859911
AllCCS[M+H-H2O]+307.332859911
AllCCS[M+NH4]+306.532859911
AllCCS[M+Na]+306.332859911
AllCCS[M-H]-292.032859911
AllCCS[M+Na-2H]-298.332859911
AllCCS[M+HCOO]-305.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.37 minutes32390414
Predicted by Siyang on May 30, 202214.9242 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2794.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid103.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid214.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid150.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid706.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid741.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)292.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1057.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid802.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1139.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid414.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate101.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA34.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 10V, Positive-QTOFsplash10-000i-4916510200-60b62b232f82fc2cda902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 20V, Positive-QTOFsplash10-052r-1915310000-15224dc3a3a876526db92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 40V, Positive-QTOFsplash10-000i-1912200000-2c4e38a7a6c2c19b12b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 10V, Negative-QTOFsplash10-0059-9761332600-9ba2d1403b34440e4db12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 20V, Negative-QTOFsplash10-003r-5910210000-c3273d7ef4fb89c7d91a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-2103560bfc0502af32b12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 10V, Positive-QTOFsplash10-0002-9000000004-18204da7f98df0d0ca912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 20V, Positive-QTOFsplash10-0a5c-7000000309-3a965e4487dc8c9572f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 40V, Positive-QTOFsplash10-0006-0000390000-9c69c1ad3d3654f52cfd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-39b61f4d4dfbea51b9152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 20V, Negative-QTOFsplash10-004s-9011102100-04f135adb341929c3dc52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-Pristanoyl-CoA 40V, Negative-QTOFsplash10-004i-9103423501-a216490c1b23a9c8bbe52021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769863
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.