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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:01:21 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062352

Secondary Accession Numbers

HMDB62352

Metabolite Identification

Common Name

3-Hydroxypentanoyl-CoA

Description

3-hydroxyadipyl-CoA belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Thus, 3-hydroxyadipyl-CoA is considered to be a fatty ester lipid molecule. 3-hydroxyadipyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. An acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid.

Structure

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


  Mrv1652303211707012D          

 64 66  0  0  1  0            999 V2000
   18.5905   -7.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -6.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8760   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1615   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4470   -7.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1615   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0194   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7339   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7339   -6.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4483   -7.8655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1628   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8773   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5918   -7.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0207   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7352   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4496   -7.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1641   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1641   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -7.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8786   -8.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -7.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7036   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0536   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -5.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -4.5655    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4181   -4.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7681   -4.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -3.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3075   -3.3280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.7200   -4.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8950   -2.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0220   -2.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0220   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7365   -1.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7796   -2.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8227   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6297   -0.6860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4535   -0.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9652    0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5527    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1048    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8584    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6121    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6984    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2796    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1933    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4396   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7722    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0422   -1.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3378   -2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8627   -1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4901   -2.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.3186   -1.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6617   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0486   -3.3725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.4965   -2.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6006   -3.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4355   -3.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 45 54  1  0  0  0  0
 48 54  1  0  0  0  0
 43 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  6  0  0  0
 55 58  1  0  0  0  0
 40 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
M  END

HMDB0062352
     RDKit          3D
3-Hydroxypentanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
    1.0944    1.4093   -2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.0691   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -0.9068   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.4793   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.7253   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.4397   -1.1488 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2092   -3.1004   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -3.6433    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -1.3246   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.7856    0.4099 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3771   -1.7556    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.3973    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -0.8065    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.4013    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    1.2398    1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0293    1.5323   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933    1.7106    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1483    1.7769   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7707    1.5133   -2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981    1.7000   -3.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    2.0908   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1349    2.4154   -2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5575    2.3692   -4.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0245    2.7916   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282    2.8378   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3733    2.5228   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4418    2.1406   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7172    0.5034    0.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9091    0.6986    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    0.4802    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8907    1.1779    3.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597    0.1245    4.3729 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2906    0.4501    4.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999   -1.4703    3.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    0.3575    5.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1162   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2536   -1.1840    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.5121    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.7182   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.2709    0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -0.0761    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.3026    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -2.4574    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -2.8628    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.1121   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -2.8188    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -3.3433   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408   -3.0647   -0.9619 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -1.4141   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -1.2032   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.3180   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    1.0705   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    1.9223   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311    1.5474   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    0.7589    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910    1.4300    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1431    0.9117    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.5646    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    2.2421   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.6356   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.5179   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.9382   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.8997   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.5400   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.6571   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.1880   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.2731   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -3.9674    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.1688    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    0.9201    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    2.2261    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    2.6429    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.1871   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    2.8450   -4.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4178    1.8603   -4.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3124    3.1326    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664   -0.3964    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932    0.5016    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962   -0.5541    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459   -1.7939    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    0.9644    5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.8536    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.2579    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.7918   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.7403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    0.2381   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4879    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -1.1252    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -3.8487    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689   -3.3529    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -1.7423    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -4.4686   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -2.9768   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -0.3561   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -0.4331   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832    1.1965   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    2.5116   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    1.6153    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421    2.5952   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   -0.2672    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6171    0.7578    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570    3.4016    2.8260 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  1
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  6
 29 78  1  0
 30 79  1  1
 34 80  1  0
 35 81  1  0
 36 82  1  1
 37 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END


  Mrv1652303211707012D          

 64 66  0  0  1  0            999 V2000
   18.5905   -7.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049   -6.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8760   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1615   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4470   -7.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1615   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0194   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7339   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7339   -6.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4483   -7.8655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1628   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8773   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5918   -7.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0207   -7.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7352   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4496   -7.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1641   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1641   -8.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -7.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8786   -8.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -7.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7036   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0536   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8786   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -5.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -4.5655    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.4181   -4.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7681   -4.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5931   -3.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3075   -3.3280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.7200   -4.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8950   -2.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0220   -2.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0220   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7365   -1.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7796   -2.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8227   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6297   -0.6860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4535   -0.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9652    0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5527    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1048    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8584    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6121    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6984    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2796    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1933    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4396   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7722    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0422   -1.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3378   -2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8627   -1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4901   -2.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.3186   -1.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6617   -2.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0486   -3.3725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.4965   -2.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6006   -3.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4355   -3.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 45 54  1  0  0  0  0
 48 54  1  0  0  0  0
 43 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  6  0  0  0
 55 58  1  0  0  0  0
 40 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062352

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(O)(CCC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
OTEACGAEDCIMBS-FOLKQPSDSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.66

> <EXACT_MASS>
911.157469013

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12951496822458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-4.763970409811436

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.888795552357161

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8193791341782646

> <JCHEM_PKA_STRONGEST_BASIC>
3.9358327636554997

> <JCHEM_POLAR_SURFACE_AREA>
428.14

> <JCHEM_REFRACTIVITY>
194.86220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062352
     RDKit          3D
3-Hydroxypentanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
    1.0944    1.4093   -2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.0691   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -0.9068   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.4793   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.7253   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.4397   -1.1488 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2092   -3.1004   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -3.6433    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -1.3246   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.7856    0.4099 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3771   -1.7556    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.3973    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -0.8065    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.4013    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    1.2398    1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0293    1.5323   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933    1.7106    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1483    1.7769   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7707    1.5133   -2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981    1.7000   -3.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    2.0908   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1349    2.4154   -2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5575    2.3692   -4.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0245    2.7916   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282    2.8378   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3733    2.5228   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4418    2.1406   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7172    0.5034    0.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9091    0.6986    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    0.4802    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8907    1.1779    3.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597    0.1245    4.3729 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2906    0.4501    4.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999   -1.4703    3.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    0.3575    5.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1162   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2536   -1.1840    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.5121    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.7182   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.2709    0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -0.0761    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.3026    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -2.4574    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -2.8628    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.1121   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -2.8188    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -3.3433   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408   -3.0647   -0.9619 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -1.4141   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -1.2032   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.3180   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    1.0705   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    1.9223   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311    1.5474   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    0.7589    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910    1.4300    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1431    0.9117    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.5646    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    2.2421   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.6356   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.5179   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.9382   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.8997   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.5400   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.6571   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.1880   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.2731   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -3.9674    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.1688    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    0.9201    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    2.2261    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    2.6429    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.1871   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    2.8450   -4.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4178    1.8603   -4.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3124    3.1326    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664   -0.3964    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932    0.5016    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962   -0.5541    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459   -1.7939    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    0.9644    5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.8536    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.2579    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.7918   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.7403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    0.2381   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4879    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -1.1252    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -3.8487    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689   -3.3529    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -1.7423    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -4.4686   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -2.9768   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -0.3561   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -0.4331   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832    1.1965   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    2.5116   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    1.6153    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421    2.5952   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   -0.2672    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6171    0.7578    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570    3.4016    2.8260 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 26 27  2  0
 17 28  1  0
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 31 32  1  0
 32 33  2  0
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 32 35  1  0
  2 36  1  0
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 38 40  2  3
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 46 47  1  0
 47 48  1  0
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 51 52  1  0
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 55100  1  0
 55101  1  0
 58102  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      34.702 -13.142   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      36.036 -13.912   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      36.036 -12.372   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      34.702 -14.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.369 -13.912   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.035 -14.682   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      30.701 -13.912   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.035 -16.222   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.370 -14.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.703 -13.912   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      38.703 -12.372   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      40.037 -14.682   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      41.371 -13.912   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.704 -14.682   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      44.038 -13.912   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      45.372 -14.682   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      45.372 -16.222   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      46.705 -13.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.039 -14.682   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      49.373 -13.912   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      50.706 -14.682   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      50.706 -16.222   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      52.040 -13.912   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      52.040 -15.452   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      53.374 -14.682   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      52.040 -12.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.580 -12.372   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.500 -12.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.040 -10.832   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      53.374 -10.062   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      53.374  -8.522   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      54.914  -8.522   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      51.834  -8.522   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      53.374  -6.982   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      54.707  -6.212   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      55.477  -7.546   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      53.937  -4.879   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      56.041  -5.442   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      56.041  -3.902   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.375  -3.132   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      57.455  -4.670   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      57.536  -1.601   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      59.042  -1.280   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      60.580  -1.200   0.000  0.00  0.00           H+0
HETATM   45  N   UNK     0      59.668   0.126   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      58.898   1.460   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      59.929   2.604   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      61.336   1.978   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      62.743   2.604   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      62.904   4.136   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      63.989   1.699   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      63.828   0.168   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      62.421  -0.459   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      61.175   0.447   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      59.812  -2.614   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      60.364  -4.052   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      61.344  -2.775   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      58.782  -3.759   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      58.461  -2.252   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0      59.102  -5.265   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      57.957  -6.295   0.000  0.00  0.00           P+0
HETATM   62  O   UNK     0      56.927  -5.151   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      58.988  -7.440   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      56.813  -7.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   58                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   55                                             
CONECT   44   43                                                            
CONECT   45   43   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   45   48                                                  
CONECT   55   43   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   40   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0062352
HETATM    1  C1  UNL     1       1.094   1.409  -2.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.004   0.069  -1.583  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.981  -0.907  -2.240  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.385  -0.479  -1.698  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.446  -1.725  -1.083  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.955  -2.440  -1.149  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.209  -3.100  -2.482  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.076  -3.643   0.062  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.189  -1.325  -0.888  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.146  -1.786   0.410  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.377  -1.756   1.717  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.623  -3.397   0.141  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.513  -0.807   0.469  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.239   0.401   1.075  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.484   1.240   1.113  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.029   1.532  -0.110  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.393   1.711   0.120  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.148   1.777  -1.090  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.771   1.513  -2.332  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.798   1.700  -3.205  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.839   2.091  -2.473  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.135   2.415  -2.860  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.557   2.369  -4.202  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.024   2.792  -1.896  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.628   2.838  -0.612  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.373   2.523  -0.245  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.442   2.141  -1.159  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.717   0.503   0.972  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.909   0.699   1.674  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.525   0.480   1.902  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.891   1.178   3.053  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.660   0.125   4.373  1.00  0.00           P  
HETATM   33  O11 UNL     1      -6.291   0.450   4.957  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.600  -1.470   3.854  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.797   0.357   5.572  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.386   0.116  -0.109  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.254  -1.184   0.369  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.819   0.512   0.026  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.290   1.718  -0.478  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.633  -0.271   0.616  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.025  -0.076   0.842  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.688  -1.303   1.449  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.526  -2.457   0.537  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.205  -2.863   0.275  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.467  -3.112  -0.027  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.892  -2.819   0.140  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.686  -3.343  -1.009  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.441  -3.065  -0.962  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.988  -1.414  -1.258  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.212  -1.203  -1.130  1.00  0.00           O  
HETATM   51  C23 UNL     1      10.121  -0.318  -1.634  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.671   1.070  -1.507  1.00  0.00           C  
HETATM   53  O18 UNL     1       9.621   1.922  -2.070  1.00  0.00           O  
HETATM   54  C25 UNL     1      10.731   1.547  -0.077  1.00  0.00           C  
HETATM   55  C26 UNL     1      11.555   0.759   0.860  1.00  0.00           C  
HETATM   56  C27 UNL     1      11.491   1.430   2.225  1.00  0.00           C  
HETATM   57  O19 UNL     1      12.143   0.912   3.153  1.00  0.00           O  
HETATM   58  O20 UNL     1      10.723   2.565   2.364  1.00  0.00           O  
HETATM   59  H1  UNL     1       0.822   2.242  -1.533  1.00  0.00           H  
HETATM   60  H2  UNL     1       2.141   1.636  -2.547  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.393   1.518  -3.096  1.00  0.00           H  
HETATM   62  H4  UNL     1       1.816  -0.938  -3.340  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.889  -1.900  -1.784  1.00  0.00           H  
HETATM   64  H6  UNL     1       3.035  -0.540  -2.082  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.663  -0.657  -2.774  1.00  0.00           H  
HETATM   66  H8  UNL     1      -1.156   0.188  -1.299  1.00  0.00           H  
HETATM   67  H9  UNL     1      -1.341  -4.273  -0.110  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.420  -3.967   0.925  1.00  0.00           H  
HETATM   69  H11 UNL     1      -4.978   0.169   2.138  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.378   0.920   0.617  1.00  0.00           H  
HETATM   71  H13 UNL     1      -6.262   2.226   1.617  1.00  0.00           H  
HETATM   72  H14 UNL     1      -8.499   2.643   0.706  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.789   1.187  -2.680  1.00  0.00           H  
HETATM   74  H16 UNL     1     -12.006   2.845  -4.931  1.00  0.00           H  
HETATM   75  H17 UNL     1     -13.418   1.860  -4.454  1.00  0.00           H  
HETATM   76  H18 UNL     1     -13.312   3.133   0.169  1.00  0.00           H  
HETATM   77  H19 UNL     1      -8.766  -0.396   0.326  1.00  0.00           H  
HETATM   78  H20 UNL     1      -9.793   0.502   2.648  1.00  0.00           H  
HETATM   79  H21 UNL     1      -7.196  -0.554   2.133  1.00  0.00           H  
HETATM   80  H22 UNL     1      -8.446  -1.794   3.477  1.00  0.00           H  
HETATM   81  H23 UNL     1      -9.529   0.964   5.314  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.791   0.854   0.442  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.670  -1.258   1.141  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.077   1.792  -1.099  1.00  0.00           H  
HETATM   85  H27 UNL     1       5.140   0.740   1.601  1.00  0.00           H  
HETATM   86  H28 UNL     1       5.555   0.238  -0.088  1.00  0.00           H  
HETATM   87  H29 UNL     1       5.133  -1.488   2.415  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.734  -1.125   1.721  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.032  -3.849   0.433  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.169  -3.353   1.090  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.974  -1.742   0.244  1.00  0.00           H  
HETATM   92  H34 UNL     1       8.529  -4.469  -1.010  1.00  0.00           H  
HETATM   93  H35 UNL     1       8.279  -2.977  -1.992  1.00  0.00           H  
HETATM   94  H36 UNL     1       9.178  -0.356  -1.043  1.00  0.00           H  
HETATM   95  H37 UNL     1       9.847  -0.433  -2.740  1.00  0.00           H  
HETATM   96  H38 UNL     1      11.583   1.196  -2.077  1.00  0.00           H  
HETATM   97  H39 UNL     1      10.058   2.512  -2.733  1.00  0.00           H  
HETATM   98  H40 UNL     1       9.657   1.615   0.270  1.00  0.00           H  
HETATM   99  H41 UNL     1      11.142   2.595  -0.097  1.00  0.00           H  
HETATM  100  H42 UNL     1      11.155  -0.267   1.014  1.00  0.00           H  
HETATM  101  H43 UNL     1      12.617   0.758   0.567  1.00  0.00           H  
HETATM  102  H44 UNL     1      11.057   3.402   2.826  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   40   40
CONECT   39   84
CONECT   40   41
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   45   45
CONECT   44   89
CONECT   45   46
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   94   95
CONECT   52   53   54   96
CONECT   53   97
CONECT   54   55   98   99
CONECT   55   56  100  101
CONECT   56   57   57   58
CONECT   58  102
END

HMDB0062352
     RDKit          3D
3-Hydroxypentanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
    1.0944    1.4093   -2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.0691   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -0.9068   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.4793   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.7253   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.4397   -1.1488 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2092   -3.1004   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -3.6433    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887   -1.3246   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.7856    0.4099 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3771   -1.7556    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.3973    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -0.8065    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.4013    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4838    1.2398    1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0293    1.5323   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933    1.7106    0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1483    1.7769   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7707    1.5133   -2.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981    1.7000   -3.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8387    2.0908   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1349    2.4154   -2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5575    2.3692   -4.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0245    2.7916   -1.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282    2.8378   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3733    2.5228   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4418    2.1406   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7172    0.5034    0.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9091    0.6986    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    0.4802    1.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8907    1.1779    3.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597    0.1245    4.3729 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2906    0.4501    4.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999   -1.4703    3.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975    0.3575    5.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.1162   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2536   -1.1840    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.5121    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    1.7182   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.2709    0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -0.0761    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.3026    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -2.4574    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -2.8628    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.1121   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -2.8188    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -3.3433   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408   -3.0647   -0.9619 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -1.4141   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -1.2032   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212   -0.3180   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    1.0705   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    1.9223   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7311    1.5474   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    0.7589    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4910    1.4300    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1431    0.9117    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.5646    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    2.2421   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.6356   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.5179   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.9382   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.8997   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.5400   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.6571   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.1880   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.2731   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -3.9674    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.1688    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    0.9201    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    2.2261    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990    2.6429    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    1.1871   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    2.8450   -4.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4178    1.8603   -4.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3124    3.1326    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664   -0.3964    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932    0.5016    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962   -0.5541    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459   -1.7939    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    0.9644    5.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.8536    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.2579    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.7918   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.7403    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    0.2381   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.4879    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -1.1252    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -3.8487    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1689   -3.3529    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -1.7423    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -4.4686   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -2.9768   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -0.3561   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -0.4331   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832    1.1965   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    2.5116   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    1.6153    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421    2.5952   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   -0.2672    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6171    0.7578    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570    3.4016    2.8260 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  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
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 55101  1  0
 58102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxyadipoyl-CoA	ChEBI
3-Hydroxyadipoyl-coenzyme A	ChEBI
S-(5-Carboxy-3-hydroxypentanoyl)-CoA	ChEBI
S-(5-Carboxy-3-hydroxypentanoyl)-coenzyme A	ChEBI

Chemical Formula

C₂₇H₄₄N₇O₂₀P₃S

Average Molecular Weight

911.66

Monoisotopic Molecular Weight

911.157469013

IUPAC Name

6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

Traditional Name

6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,20-,21-,22+,26-/m1/s1

InChI Key

OTEACGAEDCIMBS-FOLKQPSDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Phenoxy compound
2-iodophenol
2-halophenol
Phenol ether
Iodobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aralkylamine
Aryl iodide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.64 g/l	ALOGPS
LogP	-0.69	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.6	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	428.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.86 m³·mol⁻¹	ChemAxon
Polarizability	80.13 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-2H]-	261.699	30932474
DeepCCS	[M+Na]+	236.175	30932474
AllCCS	[M+H]+	262.4	32859911
AllCCS	[M+H-H2O]+	263.1	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	261.6	32859911
AllCCS	[M-H]-	267.1	32859911
AllCCS	[M+Na-2H]-	271.6	32859911
AllCCS	[M+HCOO]-	276.6	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 - 3-Hydroxypentanoyl-CoA 10V, Positive-QTOF	splash10-000l-1891000250-905dfa5214b3791b8f03	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 20V, Positive-QTOF	splash10-000i-0971100000-aea023da015a1683fd52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 40V, Positive-QTOF	splash10-000i-1940000000-4cbaaaa28600c8203f99	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 10V, Negative-QTOF	splash10-003u-3911030342-005c0d8748148d7cff96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 20V, Negative-QTOF	splash10-001i-3910120010-c3a69fae4d1fbacda301	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-637a16d62eb38a2175be	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 10V, Positive-QTOF	splash10-0006-0000000191-9e5fdf83187a0589e241	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 20V, Positive-QTOF	splash10-004i-1000000190-9ee9649ebcad0ee77a37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0022900000-9472fee281288b815c00	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 10V, Negative-QTOF	splash10-02t9-0000000192-6819b75200d21332d452	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 20V, Negative-QTOF	splash10-00kf-7400000970-9b6954d0de66136bce35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypentanoyl-CoA 40V, Negative-QTOF	splash10-0035-9200301810-6919a8b7eaf5f3646a1a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

3-HYDROXYADIPYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543337

PDB ID

Not Available

ChEBI ID

71038

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

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.

Showing metabocard for 3-Hydroxypentanoyl-CoA (HMDB0062352)

MOL for HMDB0062352 (3-Hydroxypentanoyl-CoA)

3D MOL for HMDB0062352 (3-Hydroxypentanoyl-CoA)

3D SDF for HMDB0062352 (3-Hydroxypentanoyl-CoA)

3D-SDF for HMDB0062352 (3-Hydroxypentanoyl-CoA)

PDB for HMDB0062352 (3-Hydroxypentanoyl-CoA)

3D PDB for HMDB0062352 (3-Hydroxypentanoyl-CoA)

SMILES for HMDB0062352 (3-Hydroxypentanoyl-CoA)

INCHI for HMDB0062352 (3-Hydroxypentanoyl-CoA)

Structure for HMDB0062352 (3-Hydroxypentanoyl-CoA)

3D Structure for HMDB0062352 (3-Hydroxypentanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra