Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 22:03:06 UTC

Update Date

2022-03-07 02:49:21 UTC

HMDB ID

HMDB0004601

Secondary Accession Numbers

HMDB04601

Metabolite Identification

Common Name

3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

Description

3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Thus, 3-hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA is considered to be a fatty ester. Based on a literature review very few articles have been published on 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA.

Structure

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


  Mrv0541 02231219572D          

 60 62  0  0  1  0            999 V2000
   31.1303  -10.4390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488  -10.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275  -11.1304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8531  -10.1077    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0957  -10.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6020  -11.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591  -11.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000  -10.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1857  -10.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112  -11.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409   -9.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   -9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3896  -11.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8613  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2424  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3363  -12.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5119  -11.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437  -10.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4652  -10.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9683  -11.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3599  -10.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2027   -9.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1979  -11.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0406  -11.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -13.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -14.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -14.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -13.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0233  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3048  -10.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5517  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7764  -11.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.3945   -9.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4620  -10.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2702  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7089  -10.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8661  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0060  -11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6192  -11.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731  -10.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602  -10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6864  -11.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4669   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1476  -10.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3097   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5512  -12.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3378  -11.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0674  -12.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5535  -11.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.8834  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4447  -11.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2875  -10.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7262  -10.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8110  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -14.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7764  -14.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 51  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 36  1  0  0  0  0
  7 39  1  0  0  0  0
 50  8  1  6  0  0  0
 13 31  1  0  0  0  0
 33 14  1  6  0  0  0
 49 15  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 20 51  2  0  0  0  0
 21 52  2  0  0  0  0
 22 53  2  0  0  0  0
 23 38  1  0  0  0  0
 23 52  1  0  0  0  0
 24 37  1  0  0  0  0
 24 53  1  0  0  0  0
 25 56  1  0  0  0  0
 47 26  1  1  0  0  0
 26 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  2  0  0  0  0
 28 56  1  0  0  0  0
 28 60  2  0  0  0  0
 29 57  2  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 32  1  0  0  0  0
 31 41  1  0  0  0  0
 32 44  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 48 39  1  1  0  0  0
 40 53  1  0  0  0  0
 41 54  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
 54 55  2  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0004601
     RDKit          3D
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   12.5602   -0.8820   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0442   -0.7966   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -0.3791   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    0.2387   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -0.6195   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    1.5642   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    2.6105   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    2.0979   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.2364   -4.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906    2.5634   -3.2258 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    2.2577   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    2.8526   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.6828    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4438    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    0.3899   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.4165    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.2057    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.2199    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.7110    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.5599    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.7142    2.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1039   -0.4135    3.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.8250    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -3.1949    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -1.7804    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -1.5166    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -2.4528    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.7810   -0.3109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0503   -0.9712   -1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7155    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.9338   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -3.1573   -0.9051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4927   -3.6825    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -4.3286   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188   -1.7873   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165   -1.1537   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2376    0.0479   -2.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5288   -0.4205   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.4160   -1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2490   -0.0518   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3447   -0.3828    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058   -0.7794    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3313   -0.7025    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6572   -0.9848   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5195   -1.4420    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0718   -0.7956   -1.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2759   -0.3601   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9771   -0.0893   -2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4757   -0.2516   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9006    0.5893   -0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1086    1.6053    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.9978   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1635    2.3380   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    3.3645   -0.9906 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7283    3.2714   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    2.8647    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448    4.9550   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8804   -1.1016    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -1.4517    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994    0.1718    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -0.6687   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -1.2017   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    0.2797    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933   -1.3028    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    0.4441   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794   -0.0980   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172    1.4340   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    3.4448   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.1894    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254    3.0678   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    2.6616   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    1.1465   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    2.3110   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676    3.9260   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    3.5597    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.2987    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.4620    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.2276   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7195    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.9393    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2660    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.3854    4.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -3.2454    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -3.7449    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -3.8058    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.7978    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.0590    4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.5576    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.5205    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.2891    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.9046    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387   -4.7013   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.8684   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8817   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949    0.4680   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2016    1.4118   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5328   -0.3417    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1873   -2.1196    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5163   -1.1447    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6333   -0.2120   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -0.3697    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7495    1.2859    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.8798   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    3.2269    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3998    5.0445   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -1.9378    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252   -2.3380   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -0.5846   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631   -1.6558    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    0.1598    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355    0.2802    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893    1.0393    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  2 58  1  0
 58 59  1  0
 58 60  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  6
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
 60110  1  0
 60111  1  0
 60112  1  0
M  END


  Mrv0541 02231219572D          

 60 62  0  0  1  0            999 V2000
   31.1303  -10.4390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488  -10.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275  -11.1304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8531  -10.1077    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0957  -10.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6020  -11.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591  -11.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000  -10.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1857  -10.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112  -11.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409   -9.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   -9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3896  -11.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8613  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2424  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3363  -12.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5119  -11.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437  -10.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4652  -10.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9683  -11.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3599  -10.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2027   -9.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1979  -11.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0406  -11.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -13.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -14.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -14.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -13.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0233  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3048  -10.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5517  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7764  -11.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.3945   -9.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4620  -10.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2702  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7089  -10.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8661  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0060  -11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6192  -11.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731  -10.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602  -10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6864  -11.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4669   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1476  -10.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3097   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5512  -12.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3378  -11.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0674  -12.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5535  -11.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.8834  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4447  -11.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2875  -10.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7262  -10.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8110  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -14.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7764  -14.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 51  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 36  1  0  0  0  0
  7 39  1  0  0  0  0
 50  8  1  6  0  0  0
 13 31  1  0  0  0  0
 33 14  1  6  0  0  0
 49 15  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 20 51  2  0  0  0  0
 21 52  2  0  0  0  0
 22 53  2  0  0  0  0
 23 38  1  0  0  0  0
 23 52  1  0  0  0  0
 24 37  1  0  0  0  0
 24 53  1  0  0  0  0
 25 56  1  0  0  0  0
 47 26  1  1  0  0  0
 26 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  2  0  0  0  0
 28 56  1  0  0  0  0
 28 60  2  0  0  0  0
 29 57  2  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 32  1  0  0  0  0
 31 41  1  0  0  0  0
 32 44  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 48 39  1  1  0  0  0
 40 53  1  0  0  0  0
 41 54  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
 54 55  2  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004601

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
LQMGDAUBYDSVAK-VEQIRKQXSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1415555972123

> <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[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-4.9578327699663545

> <ALOGPS_LOGS>
-2.40

> <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>
210.20360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004601
     RDKit          3D
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   12.5602   -0.8820   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0442   -0.7966   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -0.3791   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    0.2387   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -0.6195   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    1.5642   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    2.6105   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    2.0979   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.2364   -4.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906    2.5634   -3.2258 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    2.2577   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    2.8526   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.6828    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4438    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    0.3899   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.4165    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.2057    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.2199    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.7110    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.5599    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.7142    2.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1039   -0.4135    3.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.8250    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -3.1949    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -1.7804    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -1.5166    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -2.4528    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.7810   -0.3109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0503   -0.9712   -1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7155    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.9338   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -3.1573   -0.9051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4927   -3.6825    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -4.3286   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188   -1.7873   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165   -1.1537   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2376    0.0479   -2.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5288   -0.4205   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.4160   -1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2490   -0.0518   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3447   -0.3828    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058   -0.7794    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3313   -0.7025    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6572   -0.9848   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5195   -1.4420    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0718   -0.7956   -1.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2759   -0.3601   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9771   -0.0893   -2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4757   -0.2516   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9006    0.5893   -0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1086    1.6053    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.9978   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1635    2.3380   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    3.3645   -0.9906 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7283    3.2714   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    2.8647    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448    4.9550   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8804   -1.1016    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -1.4517    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994    0.1718    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -0.6687   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -1.2017   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    0.2797    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933   -1.3028    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    0.4441   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794   -0.0980   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172    1.4340   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    3.4448   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.1894    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254    3.0678   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    2.6616   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    1.1465   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    2.3110   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676    3.9260   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    3.5597    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.2987    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.4620    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.2276   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7195    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.9393    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2660    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.3854    4.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -3.2454    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -3.7449    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -3.8058    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.7978    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.0590    4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.5576    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.5205    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.2891    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.9046    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387   -4.7013   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.8684   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8817   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949    0.4680   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2016    1.4118   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5328   -0.3417    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1873   -2.1196    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5163   -1.1447    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6333   -0.2120   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -0.3697    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7495    1.2859    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.8798   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    3.2269    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3998    5.0445   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -1.9378    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252   -2.3380   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -0.5846   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631   -1.6558    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    0.1598    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355    0.2802    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893    1.0393    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  2 58  1  0
 58 59  1  0
 58 60  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  6
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
 60110  1  0
 60111  1  0
 60112  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      58.110 -19.486   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      40.784 -20.503   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      38.131 -20.777   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      33.326 -18.868   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      39.379 -19.874   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      42.190 -21.131   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      36.884 -21.680   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.293 -20.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      41.413 -19.097   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.034 -22.024   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.183 -17.835   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.358 -17.725   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      62.327 -21.373   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.408 -23.018   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.319 -22.717   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.228 -23.494   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.156 -21.909   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      37.228 -19.529   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.468 -19.900   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      59.674 -21.647   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      47.338 -19.051   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.645 -18.503   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      48.903 -21.212   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      54.209 -20.663   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      29.493 -29.751   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      32.284 -25.431   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      32.284 -27.910   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      28.159 -27.441   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      29.493 -25.131   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      44.843 -20.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      62.169 -19.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.763 -19.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.249 -21.486   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      66.070 -18.663   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      56.862 -20.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.438 -20.229   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.457 -19.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.150 -20.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.478 -21.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.556 -20.938   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      63.416 -18.938   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.472 -19.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.215 -22.263   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      60.605 -17.680   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      67.476 -19.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.911 -17.132   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.762 -23.968   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.231 -21.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.859 -22.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.767 -21.476   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      59.516 -20.115   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.497 -20.583   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.803 -20.035   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      64.822 -19.567   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      64.981 -21.098   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.493 -28.211   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.827 -25.901   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.827 -27.441   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.183 -26.671   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.159 -25.901   0.000  0.00  0.00           C+0
CONECT    1   35   51                                                       
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   36                                                       
CONECT    7    3   39                                                       
CONECT    8    4   50                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   33                                                            
CONECT   15   49                                                            
CONECT   16   47   48                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   51                                                            
CONECT   21   52                                                            
CONECT   22   53                                                            
CONECT   23   38   52                                                       
CONECT   24   37   53                                                       
CONECT   25   56                                                            
CONECT   26   47   57   59                                                  
CONECT   27   58   59                                                       
CONECT   28   56   60                                                       
CONECT   29   57   60                                                       
CONECT   30   33   36   42   43                                             
CONECT   31   13   32   41                                                  
CONECT   32   31   44   51                                                  
CONECT   33   14   30   52                                                  
CONECT   34   45   46   54                                                  
CONECT   35    1   37                                                       
CONECT   36    6   30                                                       
CONECT   37   24   35                                                       
CONECT   38   23   40                                                       
CONECT   39    7   48                                                       
CONECT   40   38   53                                                       
CONECT   41   31   54                                                       
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   32                                                            
CONECT   45   34                                                            
CONECT   46   34                                                            
CONECT   47   16   26   49                                                  
CONECT   48   16   39   50                                                  
CONECT   49   15   47   50                                                  
CONECT   50    8   48   49                                                  
CONECT   51    1   20   32                                                  
CONECT   52   21   23   33                                                  
CONECT   53   22   24   40                                                  
CONECT   54   34   41   55                                                  
CONECT   55   54                                                            
CONECT   56   25   28   58                                                  
CONECT   57   26   29   58                                                  
CONECT   58   27   56   57                                                  
CONECT   59   26   27                                                       
CONECT   60   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0004601
HETATM    1  C1  UNL     1      12.560  -0.882  -1.747  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.044  -0.797  -0.548  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.659  -0.379  -0.286  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.894   0.239  -1.403  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.814  -0.620  -2.475  1.00  0.00           O  
HETATM    6  C5  UNL     1      10.430   1.564  -1.813  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.425   2.611  -0.708  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.729   2.098  -2.989  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.484   2.236  -4.007  1.00  0.00           O  
HETATM   10  S1  UNL     1       8.091   2.563  -3.226  1.00  0.00           S  
HETATM   11  C8  UNL     1       6.800   2.258  -2.102  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.940   2.853  -0.737  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.732   2.683   0.062  1.00  0.00           N  
HETATM   14  C10 UNL     1       5.140   1.444   0.336  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.632   0.390  -0.116  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.902   1.417   1.178  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.063   0.206   0.914  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.945   0.220   1.806  1.00  0.00           N  
HETATM   19  C13 UNL     1       0.897  -0.711   1.686  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.907  -1.560   0.754  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.230  -0.714   2.646  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.104  -0.413   3.929  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.196  -1.825   2.441  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.616  -3.195   2.476  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.114  -1.780   3.729  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.072  -1.517   1.273  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.025  -2.453   0.951  1.00  0.00           O  
HETATM   28  P1  UNL     1      -3.979  -1.781  -0.311  1.00  0.00           P  
HETATM   29  O7  UNL     1      -3.050  -0.971  -1.182  1.00  0.00           O  
HETATM   30  O8  UNL     1      -5.098  -0.716   0.397  1.00  0.00           O  
HETATM   31  O9  UNL     1      -4.744  -2.934  -1.225  1.00  0.00           O  
HETATM   32  P2  UNL     1      -6.360  -3.157  -0.905  1.00  0.00           P  
HETATM   33  O10 UNL     1      -6.493  -3.682   0.532  1.00  0.00           O  
HETATM   34  O11 UNL     1      -7.039  -4.329  -1.938  1.00  0.00           O  
HETATM   35  O12 UNL     1      -7.319  -1.787  -0.988  1.00  0.00           O  
HETATM   36  C19 UNL     1      -7.317  -1.154  -2.215  1.00  0.00           C  
HETATM   37  C20 UNL     1      -8.238   0.048  -2.260  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.529  -0.420  -1.993  1.00  0.00           O  
HETATM   39  C21 UNL     1     -10.081   0.416  -1.061  1.00  0.00           C  
HETATM   40  N3  UNL     1     -11.249  -0.052  -0.405  1.00  0.00           N  
HETATM   41  C22 UNL     1     -11.345  -0.383   0.891  1.00  0.00           C  
HETATM   42  N4  UNL     1     -12.606  -0.779   1.193  1.00  0.00           N  
HETATM   43  C23 UNL     1     -13.331  -0.702   0.073  1.00  0.00           C  
HETATM   44  C24 UNL     1     -14.657  -0.985  -0.179  1.00  0.00           C  
HETATM   45  N5  UNL     1     -15.519  -1.442   0.843  1.00  0.00           N  
HETATM   46  N6  UNL     1     -15.072  -0.796  -1.439  1.00  0.00           N  
HETATM   47  C25 UNL     1     -14.276  -0.360  -2.421  1.00  0.00           C  
HETATM   48  N7  UNL     1     -12.977  -0.089  -2.144  1.00  0.00           N  
HETATM   49  C26 UNL     1     -12.476  -0.252  -0.902  1.00  0.00           C  
HETATM   50  C27 UNL     1      -8.901   0.589  -0.098  1.00  0.00           C  
HETATM   51  O14 UNL     1      -9.109   1.605   0.799  1.00  0.00           O  
HETATM   52  C28 UNL     1      -7.869   0.998  -1.175  1.00  0.00           C  
HETATM   53  O15 UNL     1      -8.164   2.338  -1.432  1.00  0.00           O  
HETATM   54  P3  UNL     1      -6.905   3.365  -0.991  1.00  0.00           P  
HETATM   55  O16 UNL     1      -5.728   3.271  -1.906  1.00  0.00           O  
HETATM   56  O17 UNL     1      -6.394   2.865   0.553  1.00  0.00           O  
HETATM   57  O18 UNL     1      -7.445   4.955  -0.795  1.00  0.00           O  
HETATM   58  C29 UNL     1      12.880  -1.102   0.680  1.00  0.00           C  
HETATM   59  C30 UNL     1      14.276  -1.452   0.281  1.00  0.00           C  
HETATM   60  C31 UNL     1      12.899   0.172   1.534  1.00  0.00           C  
HETATM   61  H1  UNL     1      12.059  -0.669  -2.660  1.00  0.00           H  
HETATM   62  H2  UNL     1      13.612  -1.202  -1.848  1.00  0.00           H  
HETATM   63  H3  UNL     1      10.620   0.280   0.640  1.00  0.00           H  
HETATM   64  H4  UNL     1      10.093  -1.303   0.018  1.00  0.00           H  
HETATM   65  H5  UNL     1       8.826   0.444  -1.044  1.00  0.00           H  
HETATM   66  H6  UNL     1       9.679  -0.098  -3.303  1.00  0.00           H  
HETATM   67  H7  UNL     1      11.517   1.434  -2.083  1.00  0.00           H  
HETATM   68  H8  UNL     1       9.737   3.445  -1.033  1.00  0.00           H  
HETATM   69  H9  UNL     1      10.101   2.189   0.249  1.00  0.00           H  
HETATM   70  H10 UNL     1      11.425   3.068  -0.664  1.00  0.00           H  
HETATM   71  H11 UNL     1       5.822   2.662  -2.540  1.00  0.00           H  
HETATM   72  H12 UNL     1       6.602   1.147  -2.041  1.00  0.00           H  
HETATM   73  H13 UNL     1       7.742   2.311  -0.172  1.00  0.00           H  
HETATM   74  H14 UNL     1       7.168   3.926  -0.807  1.00  0.00           H  
HETATM   75  H15 UNL     1       5.283   3.560   0.454  1.00  0.00           H  
HETATM   76  H16 UNL     1       3.297   2.299   0.859  1.00  0.00           H  
HETATM   77  H17 UNL     1       4.176   1.462   2.234  1.00  0.00           H  
HETATM   78  H18 UNL     1       2.708   0.228  -0.128  1.00  0.00           H  
HETATM   79  H19 UNL     1       3.694  -0.720   1.099  1.00  0.00           H  
HETATM   80  H20 UNL     1       1.880   0.939   2.583  1.00  0.00           H  
HETATM   81  H21 UNL     1      -0.825   0.266   2.313  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.322   0.385   4.322  1.00  0.00           H  
HETATM   83  H23 UNL     1       0.472  -3.245   2.329  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.811  -3.745   3.433  1.00  0.00           H  
HETATM   85  H25 UNL     1      -1.136  -3.806   1.694  1.00  0.00           H  
HETATM   86  H26 UNL     1      -2.577  -0.798   3.792  1.00  0.00           H  
HETATM   87  H27 UNL     1      -1.461  -2.059   4.553  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.859  -2.558   3.528  1.00  0.00           H  
HETATM   89  H29 UNL     1      -2.555  -0.521   1.504  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.391  -1.289   0.410  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.249  -0.905   1.350  1.00  0.00           H  
HETATM   92  H32 UNL     1      -7.839  -4.701  -1.529  1.00  0.00           H  
HETATM   93  H33 UNL     1      -6.263  -0.868  -2.440  1.00  0.00           H  
HETATM   94  H34 UNL     1      -7.582  -1.882  -3.031  1.00  0.00           H  
HETATM   95  H35 UNL     1      -8.195   0.468  -3.277  1.00  0.00           H  
HETATM   96  H36 UNL     1     -10.202   1.412  -1.540  1.00  0.00           H  
HETATM   97  H37 UNL     1     -10.533  -0.342   1.601  1.00  0.00           H  
HETATM   98  H38 UNL     1     -15.187  -2.120   1.592  1.00  0.00           H  
HETATM   99  H39 UNL     1     -16.516  -1.145   0.920  1.00  0.00           H  
HETATM  100  H40 UNL     1     -14.633  -0.212  -3.443  1.00  0.00           H  
HETATM  101  H41 UNL     1      -8.589  -0.370   0.323  1.00  0.00           H  
HETATM  102  H42 UNL     1      -8.750   1.286   1.690  1.00  0.00           H  
HETATM  103  H43 UNL     1      -6.853   0.880  -0.779  1.00  0.00           H  
HETATM  104  H44 UNL     1      -5.465   3.227   0.716  1.00  0.00           H  
HETATM  105  H45 UNL     1      -8.400   5.044  -1.018  1.00  0.00           H  
HETATM  106  H46 UNL     1      12.428  -1.938   1.238  1.00  0.00           H  
HETATM  107  H47 UNL     1      14.325  -2.338  -0.370  1.00  0.00           H  
HETATM  108  H48 UNL     1      14.733  -0.585  -0.244  1.00  0.00           H  
HETATM  109  H49 UNL     1      14.863  -1.656   1.214  1.00  0.00           H  
HETATM  110  H50 UNL     1      11.978   0.160   2.147  1.00  0.00           H  
HETATM  111  H51 UNL     1      13.835   0.280   2.087  1.00  0.00           H  
HETATM  112  H52 UNL     1      12.789   1.039   0.820  1.00  0.00           H  
CONECT    1    2    2   61   62
CONECT    2    3   58
CONECT    3    4   63   64
CONECT    4    5    6   65
CONECT    5   66
CONECT    6    7    8   67
CONECT    7   68   69   70
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75
CONECT   14   15   15   16
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80
CONECT   19   20   20   21
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   26
CONECT   24   83   84   85
CONECT   25   86   87   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   91
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   52   95
CONECT   38   39
CONECT   39   40   50   96
CONECT   40   41   49
CONECT   41   42   42   97
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   98   99
CONECT   46   47   47
CONECT   47   48  100
CONECT   48   49   49
CONECT   50   51   52  101
CONECT   51  102
CONECT   52   53  103
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  104
CONECT   57  105
CONECT   58   59   60  106
CONECT   59  107  108  109
CONECT   60  110  111  112
END

HMDB0004601
     RDKit          3D
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
112114  0  0  0  0  0  0  0  0999 V2000
   12.5602   -0.8820   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0442   -0.7966   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -0.3791   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    0.2387   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -0.6195   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296    1.5642   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    2.6105   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    2.0979   -2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.2364   -4.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906    2.5634   -3.2258 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    2.2577   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    2.8526   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.6828    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4438    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    0.3899   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.4165    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.2057    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.2199    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.7110    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -1.5599    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.7142    2.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1039   -0.4135    3.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.8250    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -3.1949    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -1.7804    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -1.5166    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -2.4528    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.7810   -0.3109 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0503   -0.9712   -1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7155    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.9338   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -3.1573   -0.9051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4927   -3.6825    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -4.3286   -1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188   -1.7873   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165   -1.1537   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2376    0.0479   -2.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5288   -0.4205   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.4160   -1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2490   -0.0518   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3447   -0.3828    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058   -0.7794    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3313   -0.7025    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6572   -0.9848   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5195   -1.4420    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0718   -0.7956   -1.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2759   -0.3601   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9771   -0.0893   -2.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4757   -0.2516   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9006    0.5893   -0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1086    1.6053    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.9978   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1635    2.3380   -1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    3.3645   -0.9906 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7283    3.2714   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    2.8647    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448    4.9550   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8804   -1.1016    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -1.4517    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994    0.1718    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -0.6687   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -1.2017   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    0.2797    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933   -1.3028    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    0.4441   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794   -0.0980   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172    1.4340   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    3.4448   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.1894    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254    3.0678   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    2.6616   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    1.1465   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    2.3110   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676    3.9260   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    3.5597    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.2987    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.4620    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    0.2276   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7195    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.9393    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2660    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.3854    4.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -3.2454    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -3.7449    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -3.8058    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.7978    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.0590    4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.5576    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.5205    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.2891    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487   -0.9046    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387   -4.7013   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -0.8684   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8817   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949    0.4680   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2016    1.4118   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5328   -0.3417    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1873   -2.1196    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5163   -1.1447    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6333   -0.2120   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -0.3697    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7495    1.2859    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    0.8798   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    3.2269    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3998    5.0445   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -1.9378    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252   -2.3380   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -0.5846   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631   -1.6558    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    0.1598    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355    0.2802    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893    1.0393    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  2 58  1  0
 58 59  1  0
 58 60  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  6
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
 60110  1  0
 60111  1  0
 60112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate	HMDB
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioic acid	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₈P₃S

Average Molecular Weight

935.767

Monoisotopic Molecular Weight

935.230238121

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)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(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1

InChI Key

LQMGDAUBYDSVAK-VEQIRKQXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0004601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004601)

Source

Endogenous

Endogenous (HMDB: HMDB0004601)

Animal

Animal (HMDB: HMDB0004601)

Exogenous

Food

Food (HMDB: HMDB0004601)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0004601)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004601)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0004601)

Lipid metabolism pathway (HMDB: HMDB0004601)

Cellular process

Cell signaling (HMDB: HMDB0004601)

Biochemical process

Lipid transport (HMDB: HMDB0004601)

Role

Biological role

Energy source (HMDB: HMDB0004601)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004601)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.274	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.72 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	-5	ChemAxon
logS	-2.4	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	25	ChemAxon
Refractivity	210.2 m³·mol⁻¹	ChemAxon
Polarizability	86.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	245.862	30932474
DeepCCS	[M+Na]+	219.454	30932474
AllCCS	[M+H]+	276.6	32859911
AllCCS	[M+H-H2O]+	277.2	32859911
AllCCS	[M+NH4]+	276.0	32859911
AllCCS	[M+Na]+	275.8	32859911
AllCCS	[M-H]-	270.9	32859911
AllCCS	[M+Na-2H]-	276.1	32859911
AllCCS	[M+HCOO]-	281.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.98 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8349 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	502.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1568.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	145.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	390.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	489.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	739.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	733.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	376.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	304.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 10V, Positive-QTOF	splash10-000i-1921101103-bdf968bcb7ee5a8ba9dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 20V, Positive-QTOF	splash10-000i-0921400000-c9a915caef19d11e9d4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-4b27eb5e8c203167c43c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 10V, Negative-QTOF	splash10-0159-2911030403-e6733017f26281fb85d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 20V, Negative-QTOF	splash10-001i-3911110001-702abebc5c012208e067	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 40V, Negative-QTOF	splash10-057i-4900100000-b80dc391f6f7c9a68ced	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 10V, Positive-QTOF	splash10-000i-0000000029-60183dceefb3905ffa7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 20V, Positive-QTOF	splash10-001i-1000200159-b697ba2e08be4f1f6924	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 40V, Positive-QTOF	splash10-004i-0002900000-7f3616a8a8c784d1ac4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 10V, Negative-QTOF	splash10-001i-0400000119-609f5412030acad8d458	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 20V, Negative-QTOF	splash10-00nr-8900102306-d33dde3aa04a3583decc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA 40V, Negative-QTOF	splash10-014r-5203404901-7d781cb4c5a15e34b7be	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023380

KNApSAcK ID

Not Available

Chemspider ID

7822286

KEGG Compound ID

C11947

BioCyc ID

Not Available

BiGG ID

2266112

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543313

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

3H26DM5COA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ishida T: Biotransformation of terpenoids by mammals, microorganisms, and plant-cultured cells. Chem Biodivers. 2005 May;2(5):569-90. [PubMed:17192005 ]

Enzymes

Enzyme Details

1. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Enzyme Details

2. 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

Enzyme Details

3. 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

Showing metabocard for 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA (HMDB0004601)

MOL for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D MOL for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D SDF for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D-SDF for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

PDB for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D PDB for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

SMILES for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

INCHI for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

Structure for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D Structure for HMDB0004601 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes