Hmdb loader

Showing metabocard for (S)-3-Hydroxytetradecanoyl-CoA (HMDB0003934)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:28:33 UTC
Update Date2022-03-07 02:49:19 UTC
HMDB IDHMDB0003934
Secondary Accession Numbers
  • HMDB03934
Metabolite Identification
Common Name(S)-3-Hydroxytetradecanoyl-CoA
Description(S)-3-Hydroxytetradecanoyl-CoA is an intermediate in Fatty acid elongation in mitochondria. (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
Data?1582752290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)


  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
Download

3D MOL for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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
    1.1677    2.6973   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.1601   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.4881    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.1859   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.0336   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -2.2073    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.9456    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -3.1251    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -3.7646    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -2.9873    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -0.6058   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.0516   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -2.3264   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.4624    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.7438    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    3.1843    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679   -1.0463    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1585   -0.0384    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7211   -0.1940    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740    1.6101    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    1.8131    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6931   -0.9834   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2300   -0.3639   -5.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5484    0.2251   -5.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3696    3.3151   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3488   -1.0619    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8536    0.4512    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3998   -1.2703    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276   -3.4426    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3585   -1.5109    4.9437 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  1
 13 89  1  0
 14 90  1  0
 14 91  1  0
 18 92  1  0
 18 93  1  0
 19 94  1  0
 19 95  1  0
 20 96  1  0
 23 97  1  0
 23 98  1  0
 24 99  1  0
 24100  1  0
 25101  1  0
 28102  1  0
 29103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 33111  1  0
 37112  1  0
 41113  1  0
 43114  1  0
 43115  1  0
 44116  1  1
 46117  1  1
 48118  1  0
 52119  1  0
 52120  1  0
 54121  1  0
 57122  1  6
 58123  1  0
 59124  1  6
 63125  1  0
 64126  1  0
M  END
Download

3D SDF for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)


  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
> <DATABASE_ID>
HMDB0003934

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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
    1.1677    2.6973   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.1601   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.4881    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.1859   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.0336   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -2.2073    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.9456    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -3.1251    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -3.7646    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -2.9873    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -0.6058   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.0516   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -2.3264   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.4624    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.7438    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    3.1843    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679   -1.0463    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1585   -0.0384    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7211   -0.1940    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740    1.6101    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    1.8131    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6931   -0.9834   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2300   -0.3639   -5.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5484    0.2251   -5.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3696    3.3151   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3488   -1.0619    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8536    0.4512    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3998   -1.2703    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276   -3.4426    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3585   -1.5109    4.9437 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  1
 13 89  1  0
 14 90  1  0
 14 91  1  0
 18 92  1  0
 18 93  1  0
 19 94  1  0
 19 95  1  0
 20 96  1  0
 23 97  1  0
 23 98  1  0
 24 99  1  0
 24100  1  0
 25101  1  0
 28102  1  0
 29103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 33111  1  0
 37112  1  0
 41113  1  0
 43114  1  0
 43115  1  0
 44116  1  1
 46117  1  1
 48118  1  0
 52119  1  0
 52120  1  0
 54121  1  0
 57122  1  6
 58123  1  0
 59124  1  6
 63125  1  0
 64126  1  0
M  END
Download

PDB for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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      42.097 -22.281   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      55.478 -33.333   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      57.457 -35.122   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      62.463 -36.419   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      56.984 -33.656   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      53.972 -33.011   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      57.931 -36.587   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      62.621 -37.951   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      55.801 -31.827   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      55.992 -35.595   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      63.995 -36.261   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      62.304 -34.887   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      37.580 -21.313   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.455 -32.042   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      62.615 -41.301   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      59.002 -39.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      55.155 -34.839   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      58.923 -34.648   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      60.931 -36.577   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.559 -23.101   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      51.046 -28.291   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      47.088 -24.715   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      48.508 -29.111   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      44.550 -25.535   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      56.636 -46.650   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      59.427 -42.331   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      59.427 -44.809   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      55.302 -44.340   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      56.636 -42.030   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      51.993 -31.222   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.612 -20.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.487 -30.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.571 -23.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.499 -31.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.076 -24.069   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.035 -27.646   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.139 -18.705   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.633 -18.382   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.160 -16.916   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.654 -16.594   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.181 -15.128   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.675 -14.805   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.201 -13.340   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.696 -13.017   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.222 -11.551   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.717 -11.229   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      59.436 -36.910   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.118 -20.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.529 -27.323   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      52.316 -29.716   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      51.670 -32.728   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.243  -9.763   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      59.905 -40.867   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      59.910 -38.375   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.371 -40.394   0.000  0.00  0.00           C+0
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
Download

3D PDB for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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
Download

SMILES for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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
Download

INCHI for HMDB0003934 ((S)-3-Hydroxytetradecanoyl-CoA)

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
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-3-Hydroxytetradecanoyl-coa.HMDB
(S)-3-Hydroxytetradecanoyl-coenzyme A.HMDB
Chemical FormulaC35H62N7O18P3S
Average Molecular Weight993.889
Monoisotopic Molecular Weight993.308488441
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 NumberNot 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 KeyOXBHKMHNDGRDCZ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.581Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.33 g/LALOGPS
logP1.19ALOGPS
logP-2.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity228.96 m³·mol⁻¹ChemAxon
Polarizability96.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-276.06730932474
DeepCCS[M+Na]+249.29330932474
AllCCS[M+H]+288.632859911
AllCCS[M+H-H2O]+289.232859911
AllCCS[M+NH4]+288.032859911
AllCCS[M+Na]+287.832859911
AllCCS[M-H]-293.032859911
AllCCS[M+Na-2H]-298.532859911
AllCCS[M+HCOO]-304.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.1 minutes32390414
Predicted by Siyang on May 30, 202212.3514 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid402.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2296.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid131.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid164.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid163.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid157.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid454.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid596.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1051.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid863.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid560.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid852.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid325.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid316.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate352.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA156.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water214.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1902100204-a38e4f6d8888572f31e22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0922400000-55a5f92e9b61af2dc5f72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900101000-1f72f7b5b0f5036b5a412015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 10V, Negative-QTOFsplash10-0059-3941231415-a2450ff78111127a63bc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 20V, Negative-QTOFsplash10-003r-3911201001-9966749c4455849585082015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-5b8cb366a849b1086bf92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 10V, Negative-QTOFsplash10-0006-0000000009-401092f57b3c1d1e959a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 20V, Negative-QTOFsplash10-00fu-4200201329-829cb19a5c6e3f0a7b9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 40V, Negative-QTOFsplash10-00bj-2102200309-4b6130473029f9603f462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 10V, Positive-QTOFsplash10-002f-0000000009-8bd8738c94303c1964aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 20V, Positive-QTOFsplash10-0bvl-0000000079-cce2216ebedba40f0df42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Hydroxytetradecanoyl-CoA 40V, Positive-QTOFsplash10-000i-0001900000-6f976d9ca78d226d42bd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023253
KNApSAcK IDNot Available
Chemspider ID389500
KEGG Compound IDC05260
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440602
PDB IDNot Available
ChEBI ID27466
Food Biomarker OntologyNot Available
VMH ID3HTDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:
HSD17B10
Uniprot ID:
Q99714
Molecular weight:
25983.695
Enzyme Details
2. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426
Molecular weight:
69153.26
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
(S)-3-Hydroxytetradecanoyl-CoA → (2E)-Tetradecenoyl-CoA + Waterdetails
Enzyme Details
3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:
HADH
Uniprot ID:
Q16836
Molecular weight:
36035.11
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
Enzyme Details
4. Enoyl-CoA hydratase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:
ECHS1
Uniprot ID:
P30084
Molecular weight:
31387.085
Reactions
(S)-3-Hydroxytetradecanoyl-CoA → (2E)-Tetradecenoyl-CoA + Waterdetails
Enzyme Details
5. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
(S)-3-Hydroxytetradecanoyl-CoA → (2E)-Tetradecenoyl-CoA + Waterdetails
Enzyme Details
6. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:
HSD17B4
Uniprot ID:
P51659
Molecular weight:
79685.715