NP-MRD: Showing NP-Card for (S)-3-hydroxyhexanoyl-CoA (NP0092268)

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Record Information

Version

2.0

Created at

2022-05-11 19:01:58 UTC

Updated at

2022-05-11 19:01:58 UTC

NP-MRD ID

NP0092268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-3-hydroxyhexanoyl-CoA

Description

(S)-Hydroxyhexanoyl-CoA, also known as (S)-3-hydroxycaproyl-CoA, 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. Thus, (S)-hydroxyhexanoyl-CoA is considered to be a fatty ester lipid molecule. A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA (S)-Hydroxyhexanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-Hydroxyhexanoyl-CoA exists in all living species, ranging from bacteria to humans. Outside of the human body, (S)-Hydroxyhexanoyl-CoA has been detected, but not quantified in, several different foods, such as mustard spinachs, endives, red huckleberries, alaska wild rhubarbs, and banana. This could make (S)-hydroxyhexanoyl-CoA a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

ChEBI
  Mrv1652305151822572D          

 56 58  0  0  1  0            999 V2000
   31.5016  -15.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8342  -15.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2467  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1667  -15.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4217  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7316  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0414  -20.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6125  -20.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -17.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408  -17.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -17.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7843  -16.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -16.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4823  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -16.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6408  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1487  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3821  -15.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1117  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7617  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.1362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2862  -15.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6218  -14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6138  -15.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4423  -14.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6139  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2132  -19.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6421  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -20.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0711  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7856  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5000  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0427  -15.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 56  1  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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   14.8288    0.6328    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3544    0.5737    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0789    1.2409   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4534    2.5923   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6472    1.1098   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    1.7133   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755    2.3595    0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    1.5299   -0.3160 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.1012   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.1606   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686   -1.1818    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -1.3468    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -1.5007   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5992   -1.4082   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.9218   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -2.9501   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.3549   -2.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -0.1142   -2.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.3919   -2.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3467   -0.7838   -3.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -2.8650   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0286    1.6904    0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4665    0.8688   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5608    1.3571   -3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9043    2.4972   -4.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1832    3.1251   -3.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    2.6364   -2.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7403    1.4797   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0623   -0.1820    1.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2332   -0.5184    2.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    0.3507    2.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5186    1.6941   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6929    4.0332   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6537   -1.0054    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3229   -1.5173    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4329   -0.4928    2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    1.8061    5.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1191    1.2312    6.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 22 25  1  0
 25 26  1  0
 27 26  1  6
 27 29  1  0
 27 28  2  0
 27 30  1  0
 31 30  1  6
 31 33  1  0
 31 32  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 52  1  6
 53 55  1  0
 53 56  1  0
 53 54  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 48  2  0
 48 47  1  0
 47 46  2  0
 46 45  1  0
 45 43  2  0
 43 44  1  0
 51 36  1  0
 48 39  1  0
 43 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  1
 38 93  1  1
 49 98  1  6
 50 99  1  0
 51100  1  1
 55101  1  0
 56102  1  0
 40 94  1  0
 46 97  1  0
 44 95  1  0
 44 96  1  0
M  END

ChEBI
  Mrv1652305151822572D          

 56 58  0  0  1  0            999 V2000
   31.5016  -15.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8342  -15.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2467  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1667  -15.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4217  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7316  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0414  -20.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6125  -20.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -17.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408  -17.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -17.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7843  -16.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -16.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4823  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -16.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6408  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1487  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3821  -15.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1117  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7617  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.1362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2862  -15.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6218  -14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6138  -15.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4423  -14.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6139  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2132  -19.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6421  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -20.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0711  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7856  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5000  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0427  -15.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0092268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[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@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1

> <INCHI_KEY>
VAAHKRMGOFIORX-IKTBLOROSA-N

> <FORMULA>
C27H46N7O18P3S

> <MOLECULAR_WEIGHT>
881.68

> <EXACT_MASS>
881.183289837

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9229882958216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-4.816559161484992

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.885963887863011

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191119137286842

> <JCHEM_PKA_STRONGEST_BASIC>
6.417078595605377

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
193.1968000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxyhexanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-18         0                                  
HETATM    1  C   UNK     0      58.803 -29.604   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      57.557 -28.699   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      58.327 -31.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.311 -29.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.787 -31.068   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      59.232 -32.314   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      46.211 -37.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.598 -37.917   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      44.877 -37.917   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      43.544 -37.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      42.210 -37.917   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      44.930 -34.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.544 -35.607   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      44.930 -33.297   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      42.263 -33.297   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      43.597 -32.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.264 -30.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.160 -28.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.930 -30.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.700 -28.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.597 -30.987   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      42.263 -30.217   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.598 -30.217   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      50.678 -30.217   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      53.758 -30.217   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      49.138 -28.677   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      49.138 -31.757   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      52.218 -28.677   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      52.218 -31.757   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      49.138 -30.217   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      52.218 -30.217   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      54.847 -29.128   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      55.882 -32.314   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      54.342 -33.854   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      57.422 -33.854   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      55.882 -33.854   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      55.882 -35.394   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      60.268 -29.128   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      61.412 -30.158   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.894 -27.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.746 -29.388   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      61.412 -31.698   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      62.426 -27.882   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      64.079 -30.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.746 -32.468   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      64.079 -31.698   0.000  0.00  0.00           N+0
HETATM   47  S   UNK     0      48.931 -37.147   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0      50.265 -39.457   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      50.265 -37.917   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      51.599 -37.147   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      52.932 -39.457   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      52.932 -37.917   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      54.266 -37.147   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      55.600 -37.917   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.933 -37.147   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      65.413 -29.388   0.000  0.00  0.00           N+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   47                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   56                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47    8   49                                                       
CONECT   48   49                                                            
CONECT   49   47   48   50                                                  
CONECT   50   49   52                                                       
CONECT   51   52                                                            
CONECT   52   50   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   44                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
(S)-3-Hydroxycaproyl-CoA	ChEBI
(S)-3-Hydroxycaproyl-coenzyme A	ChEBI
3-Hydroxyhexanoyl-coenzyme A	ChEBI
(S)-3-Hydroxyhexanoyl-CoA	Kegg
(S)-Hydroxyhexanoyl-CoA	ChEBI

Chemical Formula

C₂₇H₄₆N₇O₁₈P₃S

Average Mass

881.6800 Da

Monoisotopic Mass

881.18329 Da

IUPAC Name

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)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

(S)-hydroxyhexanoyl-coa

CAS Registry Number

Not Available

SMILES

CCC[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@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1

InChI Key

VAAHKRMGOFIORX-IKTBLOROSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.28	ALOGPS
logP	-4.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	193.2 m³·mol⁻¹	ChemAxon
Polarizability	79.92 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

External Links

HMDB ID

HMDB0003942

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030163

KNApSAcK ID

Not Available

Chemspider ID

10140154

KEGG Compound ID

C05268

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966160

PDB ID

Not Available

ChEBI ID

28276

Good Scents ID

Not Available

References

General References

Showing NP-Card for (S)-3-hydroxyhexanoyl-CoA (NP0092268)

MOL for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

3D MOL for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

3D SDF for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

3D-SDF for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

PDB for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

3D PDB for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

SMILES for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

INCHI for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

Structure for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)

3D Structure for NP0092268 ((S)-3-hydroxyhexanoyl-CoA)