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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 12:55:26 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011604

Secondary Accession Numbers

HMDB11604

Metabolite Identification

Common Name

4,8-Dimethylnonanoyl-CoA

Description

4,8-Dimethylnonanoyl-CoA, also known as S-(4,8-dimethylnonanoate, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 4,8-Dimethylnonanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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

  Mrv0541 02241201472D          

 60 62  0  0  1  0            999 V2000
   23.0479   -8.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0479   -9.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2771   -8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2771   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8053  -10.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9774  -10.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0479   -7.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5189   -7.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3770   -9.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7490   -9.8576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5920   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5777   -8.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5063  -11.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9639   -7.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0209   -9.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9639   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6784   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2763  -11.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5920   -6.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7925  -11.6704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0789  -11.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7925  -12.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3929  -10.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9647   -9.2867    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2367   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9647  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5650   -8.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231   -9.2867    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8093   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234   -8.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6866   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -9.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2408   -9.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0956   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7959   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1821   -8.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   -8.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -8.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -8.8728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303  -10.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 48 57  1  0  0  0  0
 58 57  2  0  0  0  0
 59 50  1  0  0  0  0
 60 54  1  0  0  0  0
M  END

HMDB0011604
     RDKit          3D
4,8-Dimethylnonanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
   11.8487   -2.2785    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186   -1.7224    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2686   -2.7296   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4777   -0.4021   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8987    0.8078    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706    0.7951    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953    2.0868    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469    3.2804    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    2.1182    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645    2.0151   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    0.7544   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    0.8341   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -0.8680   -0.0399 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.0665    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.9082   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.8892   -0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.9252   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0412    0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -1.5715   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.3140   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.2727   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.6815    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4587    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.3161    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.9599   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.2010    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7833   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.5411    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.8304   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.9658    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    2.8044   -0.3259 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0426    4.1147   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    2.0154   -1.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    3.1636    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    1.8957    1.0751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0415    2.5940    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.9449    2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    0.9687    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.3871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -1.0981    0.3323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6714   -0.2561   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5893   -0.5530    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7185    0.2643    0.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9562    0.1504    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7031    1.1898    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9159    2.0343    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1104    3.2472   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4063    3.7909   -0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0778    3.8404   -1.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8671    3.2662   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6862    2.1022   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7011    1.4581   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6738   -2.0278    0.6065 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7016   -2.6571    1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798   -2.3527    0.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7814   -3.5059    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3190   -4.8044   -0.2806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2160   -5.7920   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6566   -5.4620    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8378   -4.2201   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563   -2.2346    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -1.9984   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -3.4220    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3878   -1.5657    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084   -2.2192   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174   -3.2147    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -3.5214   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -0.4330   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6013   -0.2744   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612    1.7180   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2146    0.9932    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341    0.0033    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0266    0.6698   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883    2.0884    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479    3.6855    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    2.9744   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5703    4.0886    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1239    1.4194    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1888    3.1483    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    2.0969    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    2.9079   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -0.2127    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -2.0248    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.1286   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.5967   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.0492   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.4341    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.3605   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    0.5160   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -0.4518   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.4218   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.0094    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.1579   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.2089   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.2760   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -1.5406   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.4142    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -1.1150    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.0183    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.1243    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.9556   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    1.0889   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.0908    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.4956   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -0.6313    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6608   -0.9062    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9936   -0.2883    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3035   -0.7077    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8238    4.1165    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9369    3.8822   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0119    3.7289   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829   -2.3499   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8346   -2.9031    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3850   -2.5652   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5167   -5.5507    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -4.2322   -1.8951 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
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 39 40  1  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
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 50 51  1  0
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 39104  1  0
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 40106  1  1
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 48110  1  0
 50111  1  0
 53112  1  6
 54113  1  0
 55114  1  6
 59115  1  0
 60116  1  0
M  END

  Mrv0541 02241201472D          

 60 62  0  0  1  0            999 V2000
   23.0479   -8.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0479   -9.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2771   -8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2771   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8053  -10.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9774  -10.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0479   -7.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5189   -7.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3770   -9.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7490   -9.8576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5920   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5777   -8.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5063  -11.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9639   -7.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0209   -9.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6784   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2763  -11.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0789  -11.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9647   -9.2867    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2367   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9647  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5650   -8.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8093   -8.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234   -8.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6866   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -9.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2408   -9.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0956   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7959   -8.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1821   -8.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825  -10.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   -8.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -8.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -8.8728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   -8.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303  -10.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 48 57  1  0  0  0  0
 58 57  2  0  0  0  0
 59 50  1  0  0  0  0
 60 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(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/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27?,31-/m1/s1

> <INCHI_KEY>
YGNKJFPEXQCWDB-DPSOZLMZSA-N

> <FORMULA>
C32H56N7O17P3S

> <MOLECULAR_WEIGHT>
935.81

> <EXACT_MASS>
935.266623627

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
88.69121790812252

> <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-{[({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]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>
0.89

> <JCHEM_LOGP>
-3.0332248402996873

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
213.53810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011604
     RDKit          3D
4,8-Dimethylnonanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
   11.8487   -2.2785    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186   -1.7224    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2686   -2.7296   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4777   -0.4021   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8987    0.8078    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706    0.7951    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953    2.0868    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469    3.2804    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    2.1182    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645    2.0151   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    0.7544   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    0.8341   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -0.8680   -0.0399 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.0665    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.9082   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.8892   -0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.9252   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0412    0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -1.5715   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.3140   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.2727   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.6815    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4587    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.3161    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.9599   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.2010    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7833   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.5411    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.8304   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.9658    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    2.8044   -0.3259 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0426    4.1147   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    2.0154   -1.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    3.1636    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    1.8957    1.0751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0415    2.5940    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.9449    2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    0.9687    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.3871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -1.0981    0.3323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6714   -0.2561   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2479    3.6855    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0474    0.1243    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3850   -2.5652   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8221   -4.2322   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      43.023 -15.950   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      43.023 -18.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.584 -15.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.584 -14.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.570 -19.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.024 -19.813   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.023 -13.552   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      43.902 -14.724   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      41.770 -17.522   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.598 -18.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.305 -13.258   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.278 -16.243   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      40.145 -21.012   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      39.133 -13.978   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      39.239 -17.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.133 -15.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.600 -16.562   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      43.449 -21.066   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      40.305 -11.740   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      38.813 -21.785   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      37.481 -21.012   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.813 -23.330   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.067 -20.453   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      37.267 -17.335   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      35.909 -16.562   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.267 -18.881   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.521 -16.003   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.576 -17.335   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      33.244 -16.562   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.576 -18.881   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.830 -16.003   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.589 -17.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.948 -16.562   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      21.254 -17.335   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.586 -16.562   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.918 -17.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.251 -16.562   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.583 -17.335   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.942 -16.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.274 -17.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.580 -16.562   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.912 -17.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.352 -15.230   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.207 -15.070   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.274 -18.881   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.942 -15.044   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.586 -15.044   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      17.257 -16.562   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       5.253 -17.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.587 -16.562   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.921 -17.333   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.254 -16.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.588 -17.333   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.922 -16.562   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.256 -17.333   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.590 -16.562   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.923 -17.333   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.923 -18.873   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.587 -15.022   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.922 -15.022   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   57                                                       
CONECT   49   50                                                            
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   48   58                                                  
CONECT   58   57                                                            
CONECT   59   50                                                            
CONECT   60   54                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0011604
HETATM    1  C1  UNL     1      11.849  -2.278   0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.219  -1.722   0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.269  -2.730  -0.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.478  -0.402  -0.408  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.899   0.808   0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.371   0.795   0.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.895   2.087   0.861  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.347   3.280   0.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.434   2.118   1.098  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.564   2.015  -0.089  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.693   0.754  -0.877  1.00  0.00           C  
HETATM   12  O1  UNL     1       8.744   0.834  -2.080  1.00  0.00           O  
HETATM   13  S1  UNL     1       8.753  -0.868  -0.040  1.00  0.00           S  
HETATM   14  C12 UNL     1       7.034  -1.067   0.719  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.242  -0.908  -0.554  1.00  0.00           C  
HETATM   16  N1  UNL     1       4.849  -0.889  -0.478  1.00  0.00           N  
HETATM   17  C14 UNL     1       4.007  -1.925  -0.052  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.375  -3.041   0.316  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.529  -1.572  -0.074  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.456  -0.314  -0.873  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.141   0.273  -0.984  1.00  0.00           N  
HETATM   22  C17 UNL     1       0.479   0.682   0.219  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.069   0.459   1.286  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.811   1.316   0.133  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.907   1.960  -1.082  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.885   0.201   0.203  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.556  -0.783  -0.991  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.763  -0.541   1.432  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.161   0.830  -0.186  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.482   1.966   0.556  1.00  0.00           O  
HETATM   31  P1  UNL     1      -4.701   2.804  -0.326  1.00  0.00           P  
HETATM   32  O6  UNL     1      -4.043   4.115  -0.706  1.00  0.00           O  
HETATM   33  O7  UNL     1      -5.031   2.015  -1.783  1.00  0.00           O  
HETATM   34  O8  UNL     1      -6.035   3.164   0.550  1.00  0.00           O  
HETATM   35  P2  UNL     1      -6.911   1.896   1.075  1.00  0.00           P  
HETATM   36  O9  UNL     1      -8.041   2.594   1.991  1.00  0.00           O  
HETATM   37  O10 UNL     1      -6.123   0.945   2.297  1.00  0.00           O  
HETATM   38  O11 UNL     1      -7.798   0.969   0.111  1.00  0.00           O  
HETATM   39  C23 UNL     1      -7.373  -0.387  -0.140  1.00  0.00           C  
HETATM   40  C24 UNL     1      -8.596  -1.098   0.332  1.00  0.00           C  
HETATM   41  O12 UNL     1      -9.671  -0.256  -0.259  1.00  0.00           O  
HETATM   42  C25 UNL     1     -10.589  -0.553   0.802  1.00  0.00           C  
HETATM   43  N3  UNL     1     -11.718   0.264   0.665  1.00  0.00           N  
HETATM   44  C26 UNL     1     -12.956   0.150   1.109  1.00  0.00           C  
HETATM   45  N4  UNL     1     -13.703   1.190   0.745  1.00  0.00           N  
HETATM   46  C27 UNL     1     -12.916   2.034   0.024  1.00  0.00           C  
HETATM   47  C28 UNL     1     -13.110   3.247  -0.601  1.00  0.00           C  
HETATM   48  N5  UNL     1     -14.406   3.791  -0.563  1.00  0.00           N  
HETATM   49  N6  UNL     1     -12.078   3.840  -1.241  1.00  0.00           N  
HETATM   50  C29 UNL     1     -10.867   3.266  -1.266  1.00  0.00           C  
HETATM   51  N7  UNL     1     -10.686   2.102  -0.664  1.00  0.00           N  
HETATM   52  C30 UNL     1     -11.701   1.458  -0.015  1.00  0.00           C  
HETATM   53  C31 UNL     1     -10.674  -2.028   0.606  1.00  0.00           C  
HETATM   54  O13 UNL     1     -10.702  -2.657   1.825  1.00  0.00           O  
HETATM   55  C32 UNL     1      -9.180  -2.353   0.033  1.00  0.00           C  
HETATM   56  O14 UNL     1      -8.781  -3.506   0.664  1.00  0.00           O  
HETATM   57  P3  UNL     1      -9.319  -4.804  -0.281  1.00  0.00           P  
HETATM   58  O15 UNL     1      -8.216  -5.792  -0.518  1.00  0.00           O  
HETATM   59  O16 UNL     1     -10.657  -5.462   0.518  1.00  0.00           O  
HETATM   60  O17 UNL     1      -9.838  -4.220  -1.773  1.00  0.00           O  
HETATM   61  H1  UNL     1      11.256  -2.235   1.097  1.00  0.00           H  
HETATM   62  H2  UNL     1      11.300  -1.998  -0.755  1.00  0.00           H  
HETATM   63  H3  UNL     1      11.978  -3.422   0.029  1.00  0.00           H  
HETATM   64  H4  UNL     1      13.388  -1.566   1.376  1.00  0.00           H  
HETATM   65  H5  UNL     1      15.108  -2.219  -0.734  1.00  0.00           H  
HETATM   66  H6  UNL     1      14.717  -3.215   0.734  1.00  0.00           H  
HETATM   67  H7  UNL     1      13.873  -3.521  -0.817  1.00  0.00           H  
HETATM   68  H8  UNL     1      13.151  -0.433  -1.512  1.00  0.00           H  
HETATM   69  H9  UNL     1      14.601  -0.274  -0.541  1.00  0.00           H  
HETATM   70  H10 UNL     1      13.161   1.718  -0.475  1.00  0.00           H  
HETATM   71  H11 UNL     1      13.215   0.993   1.225  1.00  0.00           H  
HETATM   72  H12 UNL     1      11.134   0.003   0.942  1.00  0.00           H  
HETATM   73  H13 UNL     1      11.027   0.670  -0.806  1.00  0.00           H  
HETATM   74  H14 UNL     1      11.388   2.088   1.892  1.00  0.00           H  
HETATM   75  H15 UNL     1      12.248   3.686   0.605  1.00  0.00           H  
HETATM   76  H16 UNL     1      11.637   2.974  -0.932  1.00  0.00           H  
HETATM   77  H17 UNL     1      10.570   4.089   0.097  1.00  0.00           H  
HETATM   78  H18 UNL     1       9.124   1.419   1.919  1.00  0.00           H  
HETATM   79  H19 UNL     1       9.189   3.148   1.562  1.00  0.00           H  
HETATM   80  H20 UNL     1       7.469   2.097   0.199  1.00  0.00           H  
HETATM   81  H21 UNL     1       8.695   2.908  -0.762  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.956  -0.213   1.408  1.00  0.00           H  
HETATM   83  H23 UNL     1       6.934  -2.025   1.164  1.00  0.00           H  
HETATM   84  H24 UNL     1       6.614   0.129  -0.961  1.00  0.00           H  
HETATM   85  H25 UNL     1       6.619  -1.597  -1.350  1.00  0.00           H  
HETATM   86  H26 UNL     1       4.389   0.049  -0.767  1.00  0.00           H  
HETATM   87  H27 UNL     1       2.231  -1.434   0.955  1.00  0.00           H  
HETATM   88  H28 UNL     1       1.972  -2.361  -0.611  1.00  0.00           H  
HETATM   89  H29 UNL     1       3.008   0.516  -0.294  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.960  -0.452  -1.822  1.00  0.00           H  
HETATM   91  H31 UNL     1       0.688   0.422  -1.883  1.00  0.00           H  
HETATM   92  H32 UNL     1      -1.057   2.009   0.958  1.00  0.00           H  
HETATM   93  H33 UNL     1      -1.785   2.158  -1.429  1.00  0.00           H  
HETATM   94  H34 UNL     1      -1.561  -0.209  -1.914  1.00  0.00           H  
HETATM   95  H35 UNL     1      -0.608  -1.276  -0.844  1.00  0.00           H  
HETATM   96  H36 UNL     1      -2.371  -1.541  -0.986  1.00  0.00           H  
HETATM   97  H37 UNL     1      -0.992  -1.414   1.291  1.00  0.00           H  
HETATM   98  H38 UNL     1      -2.649  -1.115   1.808  1.00  0.00           H  
HETATM   99  H39 UNL     1      -1.357   0.018   2.334  1.00  0.00           H  
HETATM  100  H40 UNL     1      -4.047   0.124   0.071  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.284   0.956  -1.259  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.300   1.089  -1.665  1.00  0.00           H  
HETATM  103  H43 UNL     1      -5.831   0.091   1.944  1.00  0.00           H  
HETATM  104  H44 UNL     1      -7.382  -0.496  -1.267  1.00  0.00           H  
HETATM  105  H45 UNL     1      -6.419  -0.631   0.216  1.00  0.00           H  
HETATM  106  H46 UNL     1      -8.661  -0.906   1.474  1.00  0.00           H  
HETATM  107  H47 UNL     1      -9.994  -0.288   1.711  1.00  0.00           H  
HETATM  108  H48 UNL     1     -13.303  -0.708   1.719  1.00  0.00           H  
HETATM  109  H49 UNL     1     -14.824   4.117   0.307  1.00  0.00           H  
HETATM  110  H50 UNL     1     -14.937   3.882  -1.456  1.00  0.00           H  
HETATM  111  H51 UNL     1     -10.012   3.729  -1.766  1.00  0.00           H  
HETATM  112  H52 UNL     1     -11.383  -2.350  -0.142  1.00  0.00           H  
HETATM  113  H53 UNL     1      -9.835  -2.903   2.196  1.00  0.00           H  
HETATM  114  H54 UNL     1      -9.385  -2.565  -1.053  1.00  0.00           H  
HETATM  115  H55 UNL     1     -10.517  -5.551   1.479  1.00  0.00           H  
HETATM  116  H56 UNL     1     -10.822  -4.232  -1.895  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    4   64
CONECT    3   65   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8    9   74
CONECT    8   75   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86
CONECT   17   18   18   19
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91
CONECT   22   23   23   24
CONECT   24   25   26   92
CONECT   25   93
CONECT   26   27   28   29
CONECT   27   94   95   96
CONECT   28   97   98   99
CONECT   29   30  100  101
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  102
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  103
CONECT   38   39
CONECT   39   40  104  105
CONECT   40   41   55  106
CONECT   41   42
CONECT   42   43   53  107
CONECT   43   44   52
CONECT   44   45   45  108
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  109  110
CONECT   49   50   50
CONECT   50   51  111
CONECT   51   52   52
CONECT   53   54   55  112
CONECT   54  113
CONECT   55   56  114
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  115
CONECT   60  116
END

HMDB0011604
     RDKit          3D
4,8-Dimethylnonanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
   11.8487   -2.2785    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186   -1.7224    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2686   -2.7296   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4777   -0.4021   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8987    0.8078    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706    0.7951    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953    2.0868    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3469    3.2804    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340    2.1182    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645    2.0151   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    0.7544   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    0.8341   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -0.8680   -0.0399 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -1.0665    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.9082   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.8892   -0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.9252   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -3.0412    0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -1.5715   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.3140   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.2727   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.6815    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4587    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.3161    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.9599   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.2010    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.7833   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -0.5411    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.8304   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.9658    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    2.8044   -0.3259 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0426    4.1147   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    2.0154   -1.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    3.1636    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    1.8957    1.0751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0415    2.5940    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.9449    2.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    0.9687    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.3871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -1.0981    0.3323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6714   -0.2561   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5893   -0.5530    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7185    0.2643    0.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9562    0.1504    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7031    1.1898    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9159    2.0343    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1104    3.2472   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4063    3.7909   -0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0778    3.8404   -1.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8671    3.2662   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6862    2.1022   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7011    1.4581   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6738   -2.0278    0.6065 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7016   -2.6571    1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798   -2.3527    0.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7814   -3.5059    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3190   -4.8044   -0.2806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2160   -5.7920   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6566   -5.4620    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8378   -4.2201   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563   -2.2346    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -1.9984   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -3.4220    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3878   -1.5657    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084   -2.2192   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174   -3.2147    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -3.5214   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -0.4330   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6013   -0.2744   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612    1.7180   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2146    0.9932    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341    0.0033    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0266    0.6698   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883    2.0884    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479    3.6855    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    2.9744   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5703    4.0886    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1239    1.4194    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1888    3.1483    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    2.0969    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    2.9079   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -0.2127    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -2.0248    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.1286   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.5967   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    0.0492   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.4341    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.3605   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    0.5160   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -0.4518   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.4218   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.0094    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.1579   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.2089   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.2760   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -1.5406   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.4142    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -1.1150    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.0183    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.1243    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.9556   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    1.0889   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.0908    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.4956   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188   -0.6313    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6608   -0.9062    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9936   -0.2883    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3035   -0.7077    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8238    4.1165    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9369    3.8822   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0119    3.7289   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829   -2.3499   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8346   -2.9031    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3850   -2.5652   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5167   -5.5507    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -4.2322   -1.8951 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
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 48110  1  0
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 54113  1  0
 55114  1  6
 59115  1  0
 60116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4(R)-8-Dimethyl-nonanoyl-CoA	HMDB
4(R)-8-Dimethyl-nonanoyl-coenzyme A	HMDB
S-(4,8-Dimethylnonanoate	HMDB
S-(4,8-Dimethylnonanoate)-CoA	HMDB
S-(4,8-Dimethylnonanoate)-coenzyme A	HMDB
S-(4,8-Dimethylnonanoic acid	HMDB

Chemical Formula

C₃₂H₅₆N₇O₁₇P₃S

Average Molecular Weight

935.81

Monoisotopic Molecular Weight

935.266623627

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

204120-61-6

SMILES

CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(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/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27?,31-/m1/s1

InChI Key

YGNKJFPEXQCWDB-DPSOZLMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011604)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011604)

Source

Endogenous

Endogenous (HMDB: HMDB0011604)

Animal

Animal (HMDB: HMDB0011604)

Exogenous

Food

Food (HMDB: HMDB0011604)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0011604)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0011604)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0011604)
Oxidation of Branched-Chain Fatty Acids (PathBank: SMP0087255)

Lipid metabolism pathway (HMDB: HMDB0011604)

Cellular process

Cell signaling (HMDB: HMDB0011604)

Biochemical process

Lipid transport (HMDB: HMDB0011604)

Role

Biological role

Energy source (HMDB: HMDB0011604)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011604)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.89 g/L	ALOGPS
logP	0.89	ALOGPS
logP	-3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	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	27	ChemAxon
Refractivity	213.54 m³·mol⁻¹	ChemAxon
Polarizability	88.69 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.153	30932474
DeepCCS	[M-H]-	226.499	30932474
DeepCCS	[M-2H]-	260.698	30932474
DeepCCS	[M+Na]+	234.31	30932474
AllCCS	[M+H]+	279.2	32859911
AllCCS	[M+H-H2O]+	279.8	32859911
AllCCS	[M+NH4]+	278.7	32859911
AllCCS	[M+Na]+	278.5	32859911
AllCCS	[M-H]-	270.8	32859911
AllCCS	[M+Na-2H]-	276.4	32859911
AllCCS	[M+HCOO]-	282.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101102-401444bc1fdff8215c59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 20V, Positive-QTOF	splash10-000i-0921300000-9fe1bff0176f97e27cc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-58429b137a85673bc1c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 10V, Negative-QTOF	splash10-00lr-2922031304-3dd5026989c5bc9cc137	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 20V, Negative-QTOF	splash10-00lr-3901110000-e197f4364788034ee420	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-7a6e179045da6101e3a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 10V, Negative-QTOF	splash10-001i-0000000009-ac655bf23b80ff788dda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 20V, Negative-QTOF	splash10-00o0-3300202219-b61f2135a727d4c4d894	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 40V, Negative-QTOF	splash10-00p0-6104911834-955b72264f78a298ec4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 10V, Positive-QTOF	splash10-000i-0000000019-6fbe3c457db3ba4a22e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 20V, Positive-QTOF	splash10-000i-1500000192-6ec1dae6f052eed9cc69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,8-Dimethylnonanoyl-CoA 40V, Positive-QTOF	splash10-004i-0113900000-07c7535e4d2de57d3ae7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxidation of Branched Chain Fatty Acids		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028315

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481003

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Verhoeven NM, Roe DS, Kok RM, Wanders RJ, Jakobs C, Roe CR: Phytanic acid and pristanic acid are oxidized by sequential peroxisomal and mitochondrial reactions in cultured fibroblasts. J Lipid Res. 1998 Jan;39(1):66-74. [PubMed:9469587 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Peroxisomal carnitine O-octanoyltransferase

General function:: Involved in acyltransferase activity
Specific function:: Beta-oxidation of fatty acids. The highest activity concerns the C6 to C10 chain length substrate. Converts the end product of pristanic acid beta oxidation, 4,8-dimethylnonanoyl-CoA, to its corresponding carnitine ester.
Gene Name:: CROT
Uniprot ID:: Q9UKG9
Molecular weight:: 10213.63

References

Verhoeven NM, Roe DS, Kok RM, Wanders RJ, Jakobs C, Roe CR: Phytanic acid and pristanic acid are oxidized by sequential peroxisomal and mitochondrial reactions in cultured fibroblasts. J Lipid Res. 1998 Jan;39(1):66-74. [PubMed:9469587 ]

Showing metabocard for 4,8-Dimethylnonanoyl-CoA (HMDB0011604)

MOL for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

3D MOL for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

3D SDF for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

3D-SDF for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

PDB for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

3D PDB for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

SMILES for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

INCHI for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

Structure for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

3D Structure for HMDB0011604 (4,8-Dimethylnonanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References