MiMeDB: Showing metabocard for (S)-Hydroxydecanoyl-CoA (MMDBc0029739)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:40 UTC

Update Date

2022-08-31 17:16:26 UTC

Metabolite ID

MMDBc0029739

Metabolite Identification

Common Name

(S)-Hydroxydecanoyl-CoA

Description

(S)-Hydroxydecanoyl-CoA has a role in the synthesis and oxidation of fatty acids. It is involved in fatty acid elongation. In this pathway 3-Oxodecanoyl-CoA is acted upon by two enzymes, 3-hydroxyacyl-CoA dehydrogenase and long-chain-3-hydroxyacyl-CoA dehydrogenase to produce (S)-Hydroxydecanoyl-CoA. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group it is usually referred to as CoASH or HSCoA.

Structure

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


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   22.4740  -10.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968  -10.4458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712  -11.4685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1925  -11.3217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800  -12.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437  -11.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862  -12.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028  -11.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499   -9.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -9.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394  -10.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089  -10.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457  -11.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2549  -12.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2874  -10.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2050  -12.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5294  -10.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8556  -12.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036  -10.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7333  -11.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5464  -10.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120  -11.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387  -13.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387  -15.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435  -13.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290  -15.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435  -16.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5416  -11.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3843  -11.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972  -11.8429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4112  -12.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -12.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8949  -13.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3497  -11.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580  -14.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201  -14.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580  -15.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3670  -11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435  -15.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201  -11.8485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6139  -11.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7039  -10.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301  -12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290  -14.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7884  -11.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0699  -10.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7382  -10.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3168  -10.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4913  -10.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6485  -10.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2098  -11.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1596  -10.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954  -10.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9629  -11.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9127  -10.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5810  -10.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6312  -11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2271  -11.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526  -10.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8057  -11.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  1 60  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  1  0  0  0
  7 31  1  0  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 40 16  1  6  0  0  0
 19 45  2  0  0  0  0
 50 20  1  6  0  0  0
 21 57  2  0  0  0  0
 22 58  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 51  1  0  0  0  0
 29 57  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 58  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0003938
     RDKit          3D
(S)-Hydroxydecanoyl-CoA
114116  0  0  0  0  0  0  0  0999 V2000
   14.1732    1.7526    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1732    2.8503    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8782    2.3113    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3155    1.3258    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.6790    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.7019    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.2954    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.6802   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9068    0.4503   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9192   -0.6279   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -1.7436    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -1.6916    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -3.2114   -0.4746 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -4.5708    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -5.7601    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -5.6434   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -4.7914   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -3.9135   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -4.8991   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -3.7860   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.5226   -0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.3077   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.3550   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.0041   -0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993   -0.2840    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.4333    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.7464    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.6397    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.6305   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.0341    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.3109   -0.6731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1609    1.3855    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    2.8307   -1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1680   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.6398   -1.6091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4195   -0.9281   -2.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -2.1333   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.3101   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -0.4423   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1380    0.3715    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6556    1.3926   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9230    1.5974    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7702    2.4352   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0888    2.2605   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9216    3.2637   -2.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404    4.0822   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8953    5.2227   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6549    5.7946   -2.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9076    5.8244   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1839    5.2949    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4494    4.1783    0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3961    3.5302   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    0.1488    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6122    0.0158    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2955   -0.5019    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1278   -1.8330    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380   -2.8724    1.7151 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2707   -2.4812    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8066   -3.0406    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -4.4108    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0818    1.3513    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1886    2.2279    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789    0.9644    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374    3.5275    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221    3.4293    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1720    1.8896   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    3.1746    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    0.5294    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793    1.8363    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0306    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    0.0588    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    2.5650    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    2.2090    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    0.6425    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    2.2368    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    1.4261   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.3349   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883   -0.6449   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438   -0.9619   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -4.9299    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -4.2941    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -6.0351   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -6.6339    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -6.3572    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -4.8012    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -5.8588   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -3.7343   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -3.9901   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -2.4713   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.7776   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    0.5585    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    2.2209    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    2.4544    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    1.5541    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -0.3710    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7747    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.5987    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.2693   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    1.3824   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    2.7197   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -2.0808    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55112  1  1
 59113  1  0
 60114  1  0
M  END


  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
   22.4740  -10.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968  -10.4458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712  -11.4685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1925  -11.3217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800  -12.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5862  -12.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028  -11.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4394  -10.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8057  -11.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 17  1  0  0  0  0
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 30  6  1  1  0  0  0
  7 31  1  0  0  0  0
  8 34  1  0  0  0  0
 13 41  1  0  0  0  0
 40 16  1  6  0  0  0
 19 45  2  0  0  0  0
 50 20  1  6  0  0  0
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 33 23  1  1  0  0  0
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 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
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 27 39  1  0  0  0  0
 28 45  1  0  0  0  0
 28 51  1  0  0  0  0
 29 57  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
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 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029739

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24?,25-,26-,30+/m0/s1

> <INCHI_KEY>
HIVSMYZAMUNFKZ-WQUYVQPTSA-N

> <FORMULA>
C31H54N7O18P3S

> <MOLECULAR_WEIGHT>
937.783

> <EXACT_MASS>
937.245888185

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
87.90275659221489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-4.393505434966355

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
210.55740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxydecanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003938
     RDKit          3D
(S)-Hydroxydecanoyl-CoA
114116  0  0  0  0  0  0  0  0999 V2000
   14.1732    1.7526    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1732    2.8503    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8782    2.3113    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3155    1.3258    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.6790    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.7019    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.2954    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.6802   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9068    0.4503   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9192   -0.6279   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -1.7436    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -1.6916    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -3.2114   -0.4746 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -4.5708    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -5.7601    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -5.6434   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -4.7914   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -3.9135   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -4.8991   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -3.7860   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.5226   -0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.3077   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.3550   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.0041   -0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993   -0.2840    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.4333    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.7464    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.6397    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.6305   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.0341    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.3109   -0.6731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1609    1.3855    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    2.8307   -1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1680   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.6398   -1.6091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4195   -0.9281   -2.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -2.1333   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.3101   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -0.4423   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1380    0.3715    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6556    1.3926   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9230    1.5974    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7702    2.4352   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0888    2.2605   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9216    3.2637   -2.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404    4.0822   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9263   -0.2693   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7074   -5.0555    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      41.951 -20.117   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      17.167 -19.499   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      21.973 -21.408   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      24.626 -21.134   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      18.069 -24.125   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.135 -20.641   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.161 -23.348   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.725 -22.311   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.200 -18.356   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.025 -18.466   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.220 -20.505   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.310 -20.531   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.032 -21.763   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.876 -22.656   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      21.070 -20.161   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.249 -23.649   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.255 -19.728   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.997 -22.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      31.180 -19.682   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      46.169 -22.004   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.487 -19.134   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      43.516 -22.278   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      16.126 -26.063   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      16.126 -28.541   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      13.335 -25.762   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.001 -28.072   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.335 -30.382   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      32.744 -21.843   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      38.051 -21.294   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      16.608 -22.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.701 -23.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.072 -22.585   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.604 -24.599   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.319 -21.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.668 -26.532   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.024 -27.302   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.668 -28.072   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.685 -21.488   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.335 -28.842   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.091 -22.117   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.279 -20.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.314 -20.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.056 -22.894   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.001 -26.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.338 -21.214   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.664 -20.198   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.911 -19.295   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.258 -19.569   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.317 -19.923   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.011 -20.472   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.992 -20.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.565 -19.020   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.605 -19.843   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.397 -21.569   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      53.970 -19.649   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      55.218 -18.746   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.645 -20.666   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.357 -20.746   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.298 -20.391   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.704 -21.020   0.000  0.00  0.00           C+0
CONECT    1   58   60                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   50                                                            
CONECT   21   57                                                            
CONECT   22   58                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   39   44                                                       
CONECT   27   39                                                            
CONECT   28   45   51                                                       
CONECT   29   57   59                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   39                                                  
CONECT   38   40   41   42   43                                             
CONECT   39   26   27   37                                                  
CONECT   40   16   38   45                                                  
CONECT   41   13   38                                                       
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   40                                                  
CONECT   46   47   48                                                       
CONECT   47   46   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   52                                                       
CONECT   50   20   48   53                                                  
CONECT   51   28   54                                                       
CONECT   52   49   55                                                       
CONECT   53   50   58                                                       
CONECT   54   51   57                                                       
CONECT   55   52   56                                                       
CONECT   56   55                                                            
CONECT   57   21   29   54                                                  
CONECT   58    1   22   53                                                  
CONECT   59   29   60                                                       
CONECT   60    1   59                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0003938
HETATM    1  C1  UNL     1      14.173   1.753   1.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.173   2.850   1.528  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.878   2.311   0.923  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.315   1.326   1.884  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.014   0.679   1.432  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.966   1.702   1.260  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.615   1.295   0.851  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.331   0.680  -0.445  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.907   0.450  -0.466  1.00  0.00           O  
HETATM   10  C9  UNL     1       7.919  -0.628  -0.816  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.575  -1.744   0.102  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.844  -1.692   1.284  1.00  0.00           O  
HETATM   13  S1  UNL     1       6.746  -3.211  -0.475  1.00  0.00           S  
HETATM   14  C11 UNL     1       6.786  -4.571   0.678  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.056  -5.760   0.146  1.00  0.00           C  
HETATM   16  N1  UNL     1       4.666  -5.643  -0.038  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.889  -4.791  -0.830  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.372  -3.914  -1.566  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.387  -4.899  -0.828  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.730  -3.786  -1.588  1.00  0.00           C  
HETATM   21  N2  UNL     1       2.059  -2.523  -0.978  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.525  -1.308  -1.488  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.767  -1.355  -2.477  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.869  -0.004  -0.837  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.899  -0.284   0.086  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.689   0.433   0.013  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.025   1.746   0.695  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.507  -0.640   1.078  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.545   0.630  -0.801  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.555   1.034   0.082  1.00  0.00           O  
HETATM   31  P1  UNL     1      -3.024   1.311  -0.673  1.00  0.00           P  
HETATM   32  O7  UNL     1      -4.161   1.386   0.329  1.00  0.00           O  
HETATM   33  O8  UNL     1      -2.929   2.831  -1.451  1.00  0.00           O  
HETATM   34  O9  UNL     1      -3.378   0.168  -1.858  1.00  0.00           O  
HETATM   35  P2  UNL     1      -4.830  -0.640  -1.609  1.00  0.00           P  
HETATM   36  O10 UNL     1      -5.420  -0.928  -2.994  1.00  0.00           O  
HETATM   37  O11 UNL     1      -4.639  -2.133  -0.849  1.00  0.00           O  
HETATM   38  O12 UNL     1      -5.991   0.310  -0.820  1.00  0.00           O  
HETATM   39  C22 UNL     1      -7.080  -0.442  -0.434  1.00  0.00           C  
HETATM   40  C23 UNL     1      -8.138   0.371   0.269  1.00  0.00           C  
HETATM   41  O13 UNL     1      -8.656   1.393  -0.519  1.00  0.00           O  
HETATM   42  C24 UNL     1      -9.923   1.597   0.011  1.00  0.00           C  
HETATM   43  N3  UNL     1     -10.770   2.435  -0.775  1.00  0.00           N  
HETATM   44  C25 UNL     1     -11.089   2.261  -2.066  1.00  0.00           C  
HETATM   45  N4  UNL     1     -11.922   3.264  -2.449  1.00  0.00           N  
HETATM   46  C26 UNL     1     -12.140   4.082  -1.411  1.00  0.00           C  
HETATM   47  C27 UNL     1     -12.895   5.223  -1.278  1.00  0.00           C  
HETATM   48  N5  UNL     1     -13.655   5.795  -2.330  1.00  0.00           N  
HETATM   49  N6  UNL     1     -12.908   5.824  -0.076  1.00  0.00           N  
HETATM   50  C28 UNL     1     -12.184   5.295   0.957  1.00  0.00           C  
HETATM   51  N7  UNL     1     -11.449   4.178   0.814  1.00  0.00           N  
HETATM   52  C29 UNL     1     -11.396   3.530  -0.363  1.00  0.00           C  
HETATM   53  C30 UNL     1     -10.447   0.149   0.016  1.00  0.00           C  
HETATM   54  O14 UNL     1     -11.612   0.016   0.729  1.00  0.00           O  
HETATM   55  C31 UNL     1      -9.296  -0.502   0.707  1.00  0.00           C  
HETATM   56  O15 UNL     1      -9.128  -1.833   0.419  1.00  0.00           O  
HETATM   57  P3  UNL     1      -9.238  -2.872   1.715  1.00  0.00           P  
HETATM   58  O16 UNL     1      -8.271  -2.481   2.838  1.00  0.00           O  
HETATM   59  O17 UNL     1     -10.807  -3.041   2.319  1.00  0.00           O  
HETATM   60  O18 UNL     1      -8.729  -4.411   1.199  1.00  0.00           O  
HETATM   61  H1  UNL     1      14.082   1.351   2.828  1.00  0.00           H  
HETATM   62  H2  UNL     1      15.189   2.228   1.769  1.00  0.00           H  
HETATM   63  H3  UNL     1      14.179   0.964   1.029  1.00  0.00           H  
HETATM   64  H4  UNL     1      13.637   3.528   0.750  1.00  0.00           H  
HETATM   65  H5  UNL     1      13.022   3.429   2.436  1.00  0.00           H  
HETATM   66  H6  UNL     1      12.172   1.890  -0.054  1.00  0.00           H  
HETATM   67  H7  UNL     1      11.193   3.175   0.820  1.00  0.00           H  
HETATM   68  H8  UNL     1      12.070   0.529   2.048  1.00  0.00           H  
HETATM   69  H9  UNL     1      11.179   1.836   2.860  1.00  0.00           H  
HETATM   70  H10 UNL     1       9.690   0.031   2.309  1.00  0.00           H  
HETATM   71  H11 UNL     1      10.273   0.059   0.584  1.00  0.00           H  
HETATM   72  H12 UNL     1       9.296   2.565   0.613  1.00  0.00           H  
HETATM   73  H13 UNL     1       8.850   2.209   2.277  1.00  0.00           H  
HETATM   74  H14 UNL     1       7.132   0.643   1.678  1.00  0.00           H  
HETATM   75  H15 UNL     1       6.960   2.237   0.972  1.00  0.00           H  
HETATM   76  H16 UNL     1       7.433   1.426  -1.308  1.00  0.00           H  
HETATM   77  H17 UNL     1       5.506   1.335  -0.550  1.00  0.00           H  
HETATM   78  H18 UNL     1       8.988  -0.645  -1.071  1.00  0.00           H  
HETATM   79  H19 UNL     1       7.444  -0.962  -1.826  1.00  0.00           H  
HETATM   80  H20 UNL     1       7.849  -4.930   0.861  1.00  0.00           H  
HETATM   81  H21 UNL     1       6.337  -4.294   1.676  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.581  -6.035  -0.832  1.00  0.00           H  
HETATM   83  H23 UNL     1       6.295  -6.634   0.806  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.083  -6.357   0.555  1.00  0.00           H  
HETATM   85  H25 UNL     1       2.031  -4.801   0.234  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.044  -5.859  -1.257  1.00  0.00           H  
HETATM   87  H27 UNL     1       2.093  -3.734  -2.649  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.629  -3.990  -1.538  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.712  -2.471  -0.132  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.173   0.778  -1.526  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.306   0.558   0.424  1.00  0.00           H  
HETATM   92  H32 UNL     1       0.135   2.221   1.144  1.00  0.00           H  
HETATM   93  H33 UNL     1       1.522   2.454   0.034  1.00  0.00           H  
HETATM   94  H34 UNL     1       1.714   1.554   1.556  1.00  0.00           H  
HETATM   95  H35 UNL     1      -0.238  -0.371   1.839  1.00  0.00           H  
HETATM   96  H36 UNL     1       1.487  -0.775   1.611  1.00  0.00           H  
HETATM   97  H37 UNL     1       0.204  -1.599   0.586  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.926  -0.269  -1.301  1.00  0.00           H  
HETATM   99  H39 UNL     1      -0.352   1.382  -1.580  1.00  0.00           H  
HETATM  100  H40 UNL     1      -2.334   2.720  -2.252  1.00  0.00           H  
HETATM  101  H41 UNL     1      -4.609  -2.081   0.138  1.00  0.00           H  
HETATM  102  H42 UNL     1      -6.802  -1.282   0.247  1.00  0.00           H  
HETATM  103  H43 UNL     1      -7.546  -0.887  -1.329  1.00  0.00           H  
HETATM  104  H44 UNL     1      -7.654   0.859   1.145  1.00  0.00           H  
HETATM  105  H45 UNL     1      -9.799   1.930   1.050  1.00  0.00           H  
HETATM  106  H46 UNL     1     -10.763   1.472  -2.726  1.00  0.00           H  
HETATM  107  H47 UNL     1     -14.527   5.338  -2.682  1.00  0.00           H  
HETATM  108  H48 UNL     1     -13.379   6.687  -2.794  1.00  0.00           H  
HETATM  109  H49 UNL     1     -12.210   5.788   1.902  1.00  0.00           H  
HETATM  110  H50 UNL     1     -10.549  -0.129  -1.049  1.00  0.00           H  
HETATM  111  H51 UNL     1     -11.735   0.618   1.478  1.00  0.00           H  
HETATM  112  H52 UNL     1      -9.437  -0.360   1.796  1.00  0.00           H  
HETATM  113  H53 UNL     1     -11.401  -2.546   1.705  1.00  0.00           H  
HETATM  114  H54 UNL     1      -8.707  -5.056   1.960  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   10   76
CONECT    9   77
CONECT   10   11   78   79
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84
CONECT   17   18   18   19
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   89
CONECT   22   23   23   24
CONECT   24   25   26   90
CONECT   25   91
CONECT   26   27   28   29
CONECT   27   92   93   94
CONECT   28   95   96   97
CONECT   29   30   98   99
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  100
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  101
CONECT   38   39
CONECT   39   40  102  103
CONECT   40   41   55  104
CONECT   41   42
CONECT   42   43   53  105
CONECT   43   44   52
CONECT   44   45   45  106
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  107  108
CONECT   49   50   50
CONECT   50   51  109
CONECT   51   52   52
CONECT   53   54   55  110
CONECT   54  111
CONECT   55   56  112
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  113
CONECT   60  114
END

HMDB0003938
     RDKit          3D
(S)-Hydroxydecanoyl-CoA
114116  0  0  0  0  0  0  0  0999 V2000
   14.1732    1.7526    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1732    2.8503    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8782    2.3113    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3155    1.3258    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.6790    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.7019    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.2954    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.6802   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9068    0.4503   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9192   -0.6279   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -1.7436    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440   -1.6916    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -3.2114   -0.4746 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -4.5708    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -5.7601    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -5.6434   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -4.7914   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -3.9135   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -4.8991   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -3.7860   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.5226   -0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.3077   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.3550   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.0041   -0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8993   -0.2840    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.4333    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    1.7464    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.6397    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.6305   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.0341    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.3109   -0.6731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1609    1.3855    0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    2.8307   -1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1680   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.6398   -1.6091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4195   -0.9281   -2.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -2.1333   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    0.3101   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -0.4423   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1380    0.3715    0.2693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6556    1.3926   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9230    1.5974    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7702    2.4352   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0888    2.2605   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9216    3.2637   -2.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404    4.0822   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8953    5.2227   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6549    5.7946   -2.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9076    5.8244   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1839    5.2949    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4494    4.1783    0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3961    3.5302   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    0.1488    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6122    0.0158    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2955   -0.5019    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1278   -1.8330    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380   -2.8724    1.7151 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2707   -2.4812    2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8066   -3.0406    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -4.4108    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0818    1.3513    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1886    2.2279    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789    0.9644    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374    3.5275    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221    3.4293    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1720    1.8896   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    3.1746    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    0.5294    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793    1.8363    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0306    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    0.0588    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    2.5650    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    2.2090    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    0.6425    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    2.2368    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    1.4261   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.3349   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883   -0.6449   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438   -0.9619   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -4.9299    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -4.2941    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -6.0351   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -6.6339    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -6.3572    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -4.8012    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -5.8588   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -3.7343   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -3.9901   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -2.4713   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(S)-3-Hydroxydecanoyl-CoA	HMDB
(S)-3-Hydroxydecanoyl-coenzyme A	HMDB
3-Hydroxydecanoyl-CoA	HMDB
3-Hydroxydecanoyl-coenzyme A	HMDB
3S-Hydroxy-decanoyl-CoA	HMDB
3S-Hydroxy-decanoyl-coenzyme A	HMDB
b-Hydroxydecanoyl coenzyme A	HMDB
beta-Hydroxydecanoyl coenzyme A	HMDB
DL-b-Hydroxydecanoyl coenzyme A	HMDB
DL-beta-Hydroxydecanoyl coenzyme A	HMDB
S-(3-Hydroxydecanoate	HMDB
S-(3-Hydroxydecanoate) CoA	HMDB
S-(3-Hydroxydecanoate) coenzyme A	HMDB
S-(3-Hydroxydecanoate)CoA	HMDB
S-(3-Hydroxydecanoate)coenzyme A	HMDB
S-(3-Hydroxydecanoic acid	HMDB
3-Hydroxydecanoyl-coenzyme A, (R)-isomer	HMDB

Molecular Formula

C₃₁H₅₄N₇O₁₈P₃S

Average Mass

937.783

Monoisotopic Mass

937.245888185

IUPAC Name

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

Traditional Name

(S)-3-hydroxydecanoyl-coa

CAS Registry Number

6245-70-1

SMILES

CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24?,25-,26-,30+/m0/s1

InChI Key

HIVSMYZAMUNFKZ-WQUYVQPTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-3-hydroxyacyl 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

hydroxy fatty acyl-CoA (CHEBI:28276 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.25 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-4.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	210.56 m³·mol⁻¹	ChemAxon
Polarizability	87.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025226	(2E)-Decenoyl-CoA	(S)-Hydroxydecanoyl-CoA	3-oxo-4,17-pregnadiene-20-carboxyl-CoA hydratase beta subunit	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0038739	(S)-Hydroxydecanoyl-CoA	(S)-3-Hydroxydecanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880
MMDBr0039051	(R)-3-Hydroxydecanoic acid	(S)-Hydroxydecanoyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (FACL) (EC 6.2.1.2) (EC 6.2.1.3) (EC 6.2.1.42) (Acyl-CoA synthetase) (FACL19) (Steroid-CoA ligase) (Steroid-coenzyme A ligase)	Hydrolysis; Ligation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	7	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	164	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Cattle ; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	62	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	8	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Cattle ; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	16	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	8	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003938

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023257

KNApSAcK ID

Not Available

Chemspider ID

17220838

KEGG Compound ID

C05264

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061159

PDB ID

Not Available

ChEBI ID

28325

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for (S)-Hydroxydecanoyl-CoA (MMDBc0029739)

MOL for #<Metabolite:0x00005645c9bdded0>

3D MOL for #<Metabolite:0x00005645c9bdded0>

3D SDF for #<Metabolite:0x00005645c9bdded0>

3D-SDF for #<Metabolite:0x00005645c9bdded0>

PDB for #<Metabolite:0x00005645c9bdded0>

3D PDB for #<Metabolite:0x00005645c9bdded0>

SMILES for #<Metabolite:0x00005645c9bdded0>

INCHI for #<Metabolite:0x00005645c9bdded0>

Structure for #<Metabolite:0x00005645c9bdded0>

3D Structure for #<Metabolite:0x00005645c9bdded0>