MiMeDB: Showing metabocard for (S)-3-Hydroxytetradecanoyl-CoA (MMDBc0029735)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:31 UTC

Update Date

2022-08-31 17:16:14 UTC

Metabolite ID

MMDBc0029735

Metabolite Identification

Common Name

(S)-3-Hydroxytetradecanoyl-CoA

Description

(S)-3-Hydroxytetradecanoyl-CoA is an intermediate in Fatty acid elongation. (S)-3-Hydroxytetradecanoyl-CoA is the 7th to last step in the synthesis of Hexadecanoic acid and is converted from 3-Oxotetradecanoyl-CoA via the enzyme long-chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211). It is then converted to trans-Tetradec-2-enoyl-CoA via the enzyme enoyl-CoA hydratase (EC 4.2.1.17).

Structure

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


  Mrv0541 02231219492D          

 64 66  0  0  1  0            999 V2000
   22.5522  -11.9363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7204  -17.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7807  -18.8151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.4622  -19.5101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.5271  -18.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9137  -17.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0343  -19.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -20.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8933  -17.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9956  -19.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2828  -19.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3774  -18.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1321  -11.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4937  -17.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5439  -22.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6084  -21.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5475  -18.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5658  -18.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6416  -19.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1924  -12.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3463  -15.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2257  -13.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9865  -15.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8660  -13.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3408  -24.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8359  -22.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8359  -24.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6263  -23.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3408  -22.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8535  -16.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6852  -10.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0468  -16.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8058  -12.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6602  -16.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6124  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7330  -14.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4316  -10.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6249   -9.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3713   -9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3111   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5044   -7.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2508   -7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4441   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1906   -6.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3839   -6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8409  -19.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4919  -10.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9263  -14.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0264  -15.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6806  -17.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1303   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0922  -21.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.0945  -20.5582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.8773  -21.6395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8787  -20.8145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7455  -11.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7932  -15.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6727  -13.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3408  -24.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0552  -22.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0552  -23.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3174  -23.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6263  -22.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 57  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 47  1  0  0  0  0
 56  8  1  1  0  0  0
 31 13  1  1  0  0  0
 14 32  1  0  0  0  0
 55 15  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 20 57  2  0  0  0  0
 21 58  2  0  0  0  0
 22 59  2  0  0  0  0
 23 36  1  0  0  0  0
 23 58  1  0  0  0  0
 24 35  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 53 26  1  6  0  0  0
 26 61  1  0  0  0  0
 26 63  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  2  0  0  0  0
 28 60  1  0  0  0  0
 28 64  2  0  0  0  0
 29 61  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 37  1  0  0  0  0
 31 48  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  1  0  0  0  0
 36 49  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 52  1  0  0  0  0
 54 47  1  6  0  0  0
 48 57  1  0  0  0  0
 49 59  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  1  0  0  0  0
 60 62  2  0  0  0  0
 61 62  1  0  0  0  0
M  END

HMDB0003934
     RDKit          3D
(S)-3-Hydroxytetradecanoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   17.3572    2.3892    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    1.9184   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578    0.7174   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5094    0.2524   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797   -0.8745   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1710   -0.7342   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901   -0.2927   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -0.3260    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5259    0.4293   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.1224   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.3299   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.5624   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0869   -2.9520   -0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -0.7738   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.0045   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802   -1.0524   -2.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.2300   -1.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.9708    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.5192    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    1.2600   -0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    0.9775   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    0.1304    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    1.6479   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    1.7343   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    0.5344   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.1287    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.5053    1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.4024    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -1.7067    2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -1.5741    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -2.9668    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.5918   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -0.5375    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.7429    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    1.8835    1.8738 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4581    2.4256    3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    3.1337    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    1.0882    2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    1.1471    0.6814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9012    2.1829   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -0.3440   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834    1.5910    1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668    0.4265    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0787    0.8711    1.7727 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6252    1.4642    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8874    0.9745    0.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1229    0.6405   -0.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4505   -0.3436   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9045   -0.3987   -2.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8540    0.5228   -3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6302    0.8893   -4.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4573    0.1899   -5.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5021    1.8886   -3.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6379    2.5250   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8784    2.1734   -1.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9801    1.1730   -1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1731   -0.1337    1.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.1936    0.1895    2.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8953   -0.2992    2.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0911   -0.2889    3.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5168   -1.6748    4.3087 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.6533   -2.1904    5.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099   -2.8533    3.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2354   -1.3206    5.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9225    3.3332    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    1.6384    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4591    2.5257    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4050    2.7777   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7747    1.5677   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.9444    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6587   -0.1009   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951   -0.0087   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0652    1.1544   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0357   -1.7827   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4913   -1.1373   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075   -1.7037   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6900    0.0035   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2273    0.8599   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6892   -0.8110    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   -1.4288    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292    0.0017    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    1.5282   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    0.4410    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    0.7600   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    0.3704   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796   -1.5801   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.9377   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -1.4236    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   -3.4085   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -0.9581    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    0.3200   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.3939    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -1.5331    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.6708    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.9188    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.9715   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64126  1  0
M  END


  Mrv0541 02231219492D          

 64 66  0  0  1  0            999 V2000
   22.5522  -11.9363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7204  -17.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7807  -18.8151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.4622  -19.5101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.5271  -18.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9137  -17.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0343  -19.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -20.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9956  -19.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2828  -19.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4441   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1906   -6.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6263  -22.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
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  7 47  1  0  0  0  0
 56  8  1  1  0  0  0
 31 13  1  1  0  0  0
 14 32  1  0  0  0  0
 55 15  1  1  0  0  0
 16 53  1  0  0  0  0
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 25 60  1  0  0  0  0
 53 26  1  6  0  0  0
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 27 62  1  0  0  0  0
 27 63  2  0  0  0  0
 28 60  1  0  0  0  0
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 29 61  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 37  1  0  0  0  0
 31 48  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  1  0  0  0  0
 36 49  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 52  1  0  0  0  0
 54 47  1  6  0  0  0
 48 57  1  0  0  0  0
 49 59  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  1  0  0  0  0
 60 62  2  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029735

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1

> <INCHI_KEY>
OXBHKMHNDGRDCZ-UOBIXJHKSA-N

> <FORMULA>
C35H62N7O18P3S

> <MOLECULAR_WEIGHT>
993.889

> <EXACT_MASS>
993.308488441

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
96.07568643084198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-2.6152307749663555

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
228.96140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003934
     RDKit          3D
(S)-3-Hydroxytetradecanoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   17.3572    2.3892    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    1.9184   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578    0.7174   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5094    0.2524   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797   -0.8745   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1710   -0.7342   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901   -0.2927   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -0.3260    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5259    0.4293   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.1224   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.3299   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.5624   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0869   -2.9520   -0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -0.7738   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.0045   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802   -1.0524   -2.7596 O   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                                  
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HETATM   56  C   UNK     0      61.374 -38.854   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.592 -21.958   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.014 -29.434   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.056 -25.858   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      56.636 -45.110   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      57.970 -42.800   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      57.970 -44.340   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      60.326 -43.570   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      55.302 -42.800   0.000  0.00  0.00           C+0
CONECT    1   33   57                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   34                                                       
CONECT    7    3   47                                                       
CONECT    8    4   56                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   55                                                            
CONECT   16   53   54                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   57                                                            
CONECT   21   58                                                            
CONECT   22   59                                                            
CONECT   23   36   58                                                       
CONECT   24   35   59                                                       
CONECT   25   60                                                            
CONECT   26   53   61   63                                                  
CONECT   27   62   63                                                       
CONECT   28   60   64                                                       
CONECT   29   61   64                                                       
CONECT   30   32   34   50   51                                             
CONECT   31   13   37   48                                                  
CONECT   32   14   30   58                                                  
CONECT   33    1   35                                                       
CONECT   34    6   30                                                       
CONECT   35   24   33                                                       
CONECT   36   23   49                                                       
CONECT   37   31   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   52                                                       
CONECT   47    7   54                                                       
CONECT   48   31   57                                                       
CONECT   49   36   59                                                       
CONECT   50   30                                                            
CONECT   51   30                                                            
CONECT   52   46                                                            
CONECT   53   16   26   55                                                  
CONECT   54   16   47   56                                                  
CONECT   55   15   53   56                                                  
CONECT   56    8   54   55                                                  
CONECT   57    1   20   48                                                  
CONECT   58   21   23   32                                                  
CONECT   59   22   24   49                                                  
CONECT   60   25   28   62                                                  
CONECT   61   26   29   62                                                  
CONECT   62   27   60   61                                                  
CONECT   63   26   27                                                       
CONECT   64   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0003934
HETATM    1  C1  UNL     1      17.357   2.389   0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.921   1.918  -0.802  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.958   0.717  -0.657  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.509   0.252  -1.991  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.580  -0.875  -2.066  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.171  -0.734  -1.574  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.990  -0.293  -0.183  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.645  -0.326   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.526   0.429  -0.120  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.937   0.122  -1.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.438  -1.330  -1.469  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.438  -1.562  -0.391  1.00  0.00           C  
HETATM   13  O1  UNL     1       8.087  -2.952  -0.512  1.00  0.00           O  
HETATM   14  C13 UNL     1       7.169  -0.774  -0.453  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.356  -1.005  -1.666  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.880  -1.052  -2.760  1.00  0.00           O  
HETATM   17  S1  UNL     1       4.565  -1.230  -1.561  1.00  0.00           S  
HETATM   18  C15 UNL     1       3.999  -0.971   0.172  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.069   0.519   0.491  1.00  0.00           C  
HETATM   20  N1  UNL     1       3.167   1.260  -0.373  1.00  0.00           N  
HETATM   21  C17 UNL     1       1.734   0.978  -0.254  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.477   0.130   0.621  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.773   1.648  -1.096  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.634   1.734  -0.693  1.00  0.00           C  
HETATM   25  N2  UNL     1      -1.286   0.534  -0.331  1.00  0.00           N  
HETATM   26  C20 UNL     1      -1.334  -0.129   0.914  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.742   0.505   1.882  1.00  0.00           O  
HETATM   28  C21 UNL     1      -1.945  -1.402   1.245  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.690  -1.707   2.612  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.405  -1.574   1.055  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.865  -2.967   1.524  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.726  -1.592  -0.454  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.271  -0.538   1.683  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.997   0.743   1.152  1.00  0.00           O  
HETATM   35  P1  UNL     1      -5.039   1.883   1.874  1.00  0.00           P  
HETATM   36  O7  UNL     1      -4.458   2.426   3.159  1.00  0.00           O  
HETATM   37  O8  UNL     1      -5.253   3.134   0.723  1.00  0.00           O  
HETATM   38  O9  UNL     1      -6.507   1.088   2.108  1.00  0.00           O  
HETATM   39  P2  UNL     1      -7.402   1.147   0.681  1.00  0.00           P  
HETATM   40  O10 UNL     1      -6.901   2.183  -0.296  1.00  0.00           O  
HETATM   41  O11 UNL     1      -7.382  -0.344  -0.135  1.00  0.00           O  
HETATM   42  O12 UNL     1      -8.983   1.591   1.082  1.00  0.00           O  
HETATM   43  C26 UNL     1      -9.667   0.426   1.426  1.00  0.00           C  
HETATM   44  C27 UNL     1     -11.079   0.871   1.773  1.00  0.00           C  
HETATM   45  O13 UNL     1     -11.625   1.464   0.683  1.00  0.00           O  
HETATM   46  C28 UNL     1     -12.887   0.974   0.442  1.00  0.00           C  
HETATM   47  N3  UNL     1     -13.123   0.640  -0.947  1.00  0.00           N  
HETATM   48  C29 UNL     1     -12.451  -0.344  -1.600  1.00  0.00           C  
HETATM   49  N4  UNL     1     -12.904  -0.399  -2.870  1.00  0.00           N  
HETATM   50  C30 UNL     1     -13.854   0.523  -3.062  1.00  0.00           C  
HETATM   51  C31 UNL     1     -14.630   0.889  -4.142  1.00  0.00           C  
HETATM   52  N5  UNL     1     -14.457   0.190  -5.358  1.00  0.00           N  
HETATM   53  N6  UNL     1     -15.502   1.889  -3.956  1.00  0.00           N  
HETATM   54  C32 UNL     1     -15.638   2.525  -2.782  1.00  0.00           C  
HETATM   55  N7  UNL     1     -14.878   2.173  -1.712  1.00  0.00           N  
HETATM   56  C33 UNL     1     -13.980   1.173  -1.833  1.00  0.00           C  
HETATM   57  C34 UNL     1     -13.173  -0.134   1.398  1.00  0.00           C  
HETATM   58  O14 UNL     1     -14.194   0.189   2.278  1.00  0.00           O  
HETATM   59  C35 UNL     1     -11.895  -0.299   2.184  1.00  0.00           C  
HETATM   60  O15 UNL     1     -12.091  -0.289   3.553  1.00  0.00           O  
HETATM   61  P3  UNL     1     -11.517  -1.675   4.309  1.00  0.00           P  
HETATM   62  O16 UNL     1     -12.653  -2.190   5.197  1.00  0.00           O  
HETATM   63  O17 UNL     1     -11.010  -2.853   3.218  1.00  0.00           O  
HETATM   64  O18 UNL     1     -10.235  -1.321   5.367  1.00  0.00           O  
HETATM   65  H1  UNL     1      17.922   3.333   0.429  1.00  0.00           H  
HETATM   66  H2  UNL     1      18.014   1.638   1.035  1.00  0.00           H  
HETATM   67  H3  UNL     1      16.459   2.526   1.221  1.00  0.00           H  
HETATM   68  H4  UNL     1      16.405   2.778  -1.280  1.00  0.00           H  
HETATM   69  H5  UNL     1      17.775   1.568  -1.390  1.00  0.00           H  
HETATM   70  H6  UNL     1      15.280   0.944   0.120  1.00  0.00           H  
HETATM   71  H7  UNL     1      16.659  -0.101  -0.245  1.00  0.00           H  
HETATM   72  H8  UNL     1      16.395  -0.009  -2.655  1.00  0.00           H  
HETATM   73  H9  UNL     1      15.065   1.154  -2.541  1.00  0.00           H  
HETATM   74  H10 UNL     1      15.036  -1.783  -1.567  1.00  0.00           H  
HETATM   75  H11 UNL     1      14.491  -1.137  -3.194  1.00  0.00           H  
HETATM   76  H12 UNL     1      12.608  -1.704  -1.750  1.00  0.00           H  
HETATM   77  H13 UNL     1      12.690   0.003  -2.294  1.00  0.00           H  
HETATM   78  H14 UNL     1      13.227   0.860  -0.140  1.00  0.00           H  
HETATM   79  H15 UNL     1      13.689  -0.811   0.530  1.00  0.00           H  
HETATM   80  H16 UNL     1      11.388  -1.429   0.589  1.00  0.00           H  
HETATM   81  H17 UNL     1      11.729   0.002   1.535  1.00  0.00           H  
HETATM   82  H18 UNL     1      10.832   1.528  -0.137  1.00  0.00           H  
HETATM   83  H19 UNL     1       9.708   0.441   0.663  1.00  0.00           H  
HETATM   84  H20 UNL     1       8.987   0.760  -1.522  1.00  0.00           H  
HETATM   85  H21 UNL     1      10.532   0.370  -2.305  1.00  0.00           H  
HETATM   86  H22 UNL     1       9.080  -1.580  -2.476  1.00  0.00           H  
HETATM   87  H23 UNL     1      10.364  -1.938  -1.307  1.00  0.00           H  
HETATM   88  H24 UNL     1       8.861  -1.424   0.630  1.00  0.00           H  
HETATM   89  H25 UNL     1       8.955  -3.409  -0.620  1.00  0.00           H  
HETATM   90  H26 UNL     1       6.530  -0.958   0.455  1.00  0.00           H  
HETATM   91  H27 UNL     1       7.446   0.320  -0.331  1.00  0.00           H  
HETATM   92  H28 UNL     1       3.006  -1.394   0.227  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.667  -1.533   0.855  1.00  0.00           H  
HETATM   94  H30 UNL     1       3.722   0.671   1.532  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.078   0.919   0.282  1.00  0.00           H  
HETATM   96  H32 UNL     1       3.443   1.972  -1.063  1.00  0.00           H  
HETATM   97  H33 UNL     1       1.168   2.697  -1.393  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.844   1.160  -2.158  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.755   2.488   0.177  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.239   2.186  -1.551  1.00  0.00           H  
HETATM  101  H37 UNL     1      -1.810   0.034  -1.114  1.00  0.00           H  
HETATM  102  H38 UNL     1      -1.377  -2.207   0.704  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.898  -0.946   3.181  1.00  0.00           H  
HETATM  104  H40 UNL     1      -4.871  -3.125   1.119  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.212  -3.765   1.132  1.00  0.00           H  
HETATM  106  H42 UNL     1      -3.933  -2.987   2.633  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.013  -0.606  -0.805  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.871  -2.052  -0.950  1.00  0.00           H  
HETATM  109  H45 UNL     1      -4.580  -2.326  -0.639  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.042  -0.462   2.789  1.00  0.00           H  
HETATM  111  H47 UNL     1      -5.341  -0.744   1.621  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.431   3.184   0.139  1.00  0.00           H  
HETATM  113  H49 UNL     1      -7.468  -1.046   0.574  1.00  0.00           H  
HETATM  114  H50 UNL     1      -9.158  -0.038   2.282  1.00  0.00           H  
HETATM  115  H51 UNL     1      -9.721  -0.194   0.533  1.00  0.00           H  
HETATM  116  H52 UNL     1     -11.074   1.610   2.604  1.00  0.00           H  
HETATM  117  H53 UNL     1     -13.612   1.813   0.667  1.00  0.00           H  
HETATM  118  H54 UNL     1     -11.693  -0.983  -1.206  1.00  0.00           H  
HETATM  119  H55 UNL     1     -15.230  -0.364  -5.778  1.00  0.00           H  
HETATM  120  H56 UNL     1     -13.548   0.225  -5.854  1.00  0.00           H  
HETATM  121  H57 UNL     1     -16.370   3.315  -2.750  1.00  0.00           H  
HETATM  122  H58 UNL     1     -13.349  -1.062   0.832  1.00  0.00           H  
HETATM  123  H59 UNL     1     -13.854   0.451   3.156  1.00  0.00           H  
HETATM  124  H60 UNL     1     -11.400  -1.270   1.932  1.00  0.00           H  
HETATM  125  H61 UNL     1     -10.328  -3.443   3.632  1.00  0.00           H  
HETATM  126  H62 UNL     1      -9.358  -1.511   4.944  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   14   88
CONECT   13   89
CONECT   14   15   90   91
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   96
CONECT   21   22   22   23
CONECT   23   24   97   98
CONECT   24   25   99  100
CONECT   25   26  101
CONECT   26   27   27   28
CONECT   28   29   30  102
CONECT   29  103
CONECT   30   31   32   33
CONECT   31  104  105  106
CONECT   32  107  108  109
CONECT   33   34  110  111
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  112
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  113
CONECT   42   43
CONECT   43   44  114  115
CONECT   44   45   59  116
CONECT   45   46
CONECT   46   47   57  117
CONECT   47   48   56
CONECT   48   49   49  118
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  119  120
CONECT   53   54   54
CONECT   54   55  121
CONECT   55   56   56
CONECT   57   58   59  122
CONECT   58  123
CONECT   59   60  124
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  125
CONECT   64  126
END

HMDB0003934
     RDKit          3D
(S)-3-Hydroxytetradecanoyl-CoA
126128  0  0  0  0  0  0  0  0999 V2000
   17.3572    2.3892    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    1.9184   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578    0.7174   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5094    0.2524   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797   -0.8745   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1710   -0.7342   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901   -0.2927   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -0.3260    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5259    0.4293   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372    0.1224   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.3299   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -1.5624   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0869   -2.9520   -0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -0.7738   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -1.0045   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802   -1.0524   -2.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.2300   -1.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.9708    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.5192    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    1.2600   -0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    0.9775   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    0.1304    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    1.6479   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    1.7343   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    0.5344   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.1287    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.5053    1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.4024    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(S)-3-Hydroxytetradecanoyl-coa.	HMDB
(S)-3-Hydroxytetradecanoyl-coenzyme A.	HMDB

Molecular Formula

C₃₅H₆₂N₇O₁₈P₃S

Average Mass

993.889

Monoisotopic Mass

993.308488441

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1

InChI Key

OXBHKMHNDGRDCZ-UOBIXJHKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.33 g/L	ALOGPS
logP	1.19	ALOGPS
logP	-2.6	ChemAxon
logS	-2.6	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	32	ChemAxon
Refractivity	228.96 m³·mol⁻¹	ChemAxon
Polarizability	96.08 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1902100204-a38e4f6d8888572f31e2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0922400000-55a5f92e9b61af2dc5f7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900101000-1f72f7b5b0f5036b5a41	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-3941231415-a2450ff78111127a63bc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3911201001-9966749c445584958508	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-5b8cb366a849b1086bf9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000009-401092f57b3c1d1e959a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fu-4200201329-829cb19a5c6e3f0a7b9b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bj-2102200309-4b6130473029f9603f46	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0000000009-8bd8738c94303c1964aa	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvl-0000000079-cce2216ebedba40f0df4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0001900000-6f976d9ca78d226d42bd	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

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	Data Source	Reference
MMDBr0002675	(S)-3-Hydroxytetradecanoyl-CoA	3-Oxotetradecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002676	(S)-3-Hydroxytetradecanoyl-CoA	3-Oxotetradecanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002677	(2E)-Tetradecenoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002678	(2E)-Tetradecenoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0005084	(S)-3-Hydroxytetradecanoyl-CoA	3-Hydroxy-Tetradecanoyl Carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	15896654
MMDBr0005221	Tetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	11427448
MMDBr0005334	(S)-3-Hydroxytetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	diazepam binding inhibitor (GABA receptor modulator, acyl-CoA binding protein)	VMH	20511713 11859412 16908521 8001684
MMDBr0007761	(S)-3-Hydroxytetradecanoyl-CoA	trans-tetradec-2-enoyl-CoA	Not Available	VMH	30371894
MMDBr0007858	3-Oxotetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	Not Available	VMH	30371894

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	136	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	171	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Cattle ; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	68	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	16	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

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

HMDB0003934

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023253

KNApSAcK ID

Not Available

Chemspider ID

389500

KEGG Compound ID

C05260

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440602

PDB ID

Not Available

ChEBI ID

27466

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)-3-Hydroxytetradecanoyl-CoA (MMDBc0029735)

MOL for #<Metabolite:0x00007fdb59eb4150>

3D MOL for #<Metabolite:0x00007fdb59eb4150>

3D SDF for #<Metabolite:0x00007fdb59eb4150>

3D-SDF for #<Metabolite:0x00007fdb59eb4150>

PDB for #<Metabolite:0x00007fdb59eb4150>

3D PDB for #<Metabolite:0x00007fdb59eb4150>

SMILES for #<Metabolite:0x00007fdb59eb4150>

INCHI for #<Metabolite:0x00007fdb59eb4150>

Structure for #<Metabolite:0x00007fdb59eb4150>

3D Structure for #<Metabolite:0x00007fdb59eb4150>