MiMeDB: Showing metabocard for 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA (MMDBc0054224)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:59:59 UTC

Update Date

2024-04-30 20:51:58 UTC

Metabolite ID

MMDBc0054224

Metabolite Identification

Common Name

3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA

Description

3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA, also known as 3-hydroxy-3-isohexeneylglutaryl-CoA, belongs to the class of organic compounds known as 3-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid. Thus, 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 05161317572D          

 63 65  0  0  0  0            999 V2000
   -9.3239   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1745   -6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -6.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8155   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4799   -5.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -7.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305   -7.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0017   -8.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6594   -5.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6491   -7.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8221   -8.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2450   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1394   -7.0512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6661   -7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -7.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -8.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1577   -9.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3071   -8.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3312   -6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -8.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4198   -7.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4913   -8.1335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  2  0  0  0  0
 19 14  1  1  0  0  0
 20  7  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 15  1  0  0  0  0
 31 26  1  0  0  0  0
 32  8  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 27  1  0  0  0  0
 34 10  1  4  0  0  0
 34 20  2  0  0  0  0
 35  9  1  4  0  0  0
 35 29  2  0  0  0  0
 36 16  2  0  0  0  0
 36 27  1  0  0  0  0
 37 16  1  0  0  0  0
 37 28  2  0  0  0  0
 38 17  2  0  0  0  0
 38 23  1  0  0  0  0
 39 17  1  0  0  0  0
 39 28  1  0  0  0  0
 30 39  1  1  0  0  0
 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 42 21  1  0  0  0  0
 43 22  2  0  0  0  0
 24 44  1  6  0  0  0
 26 45  1  1  0  0  0
 46 29  1  0  0  0  0
 47 32  1  0  0  0  0
 55 14  1  0  0  0  0
 56 15  1  0  0  0  0
 57 19  1  0  0  0  0
 57 30  1  0  0  0  0
 25 58  1  6  0  0  0
 60 48  1  0  0  0  0
 60 49  1  0  0  0  0
 60 50  2  0  0  0  0
 60 58  1  0  0  0  0
 61 51  1  0  0  0  0
 61 52  2  0  0  0  0
 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 56  1  0  0  0  0
 62 59  1  0  0  0  0
 63 11  1  0  0  0  0
 63 22  1  0  0  0  0
M  END

HMDB0060372
     RDKit          3D
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5016   -1.2926    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -0.9279    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703   -2.0428    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398    0.3318    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    0.8903    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    1.9046    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409    1.3238   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057    0.7555   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.4629   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652    3.2800   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    4.2946   -2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    3.0486   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    0.3237   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -0.3439   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510   -0.1215   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533   -1.5734   -2.6891 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.5526   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -0.3734   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.3345   -0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.7798   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.9320   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.8459    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.5728    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -1.1523    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -1.0876   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.8445   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.3211    0.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2584    0.2536    1.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.1825    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.6566   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.3059    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.1945    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    0.7545   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    1.8932    0.0041 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8939    3.0681    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    1.1769    0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.4922   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924    1.5831   -1.8466 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1306    0.4133   -2.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    2.5872   -2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    0.9648   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769   -0.1599   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328   -0.6484    0.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5735    0.3269    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3445   -0.3267    1.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5835    0.4072    2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3169    0.4286    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4059    1.2089    3.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3826    1.6979    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2245    2.5334    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4099    3.0792    1.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9078    2.8402   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927    2.3486   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9639    1.5321   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330    1.1903    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5807   -1.7343    1.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1190   -2.7002    2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529   -1.7448    0.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0710   -2.9200   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -3.5629   -1.6196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9805   -3.5857   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8709   -5.1438   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720   -2.6479   -2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0797   -0.5756    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534   -2.3281    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7308   -1.1361    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5540   -2.9300    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552   -1.8047    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819   -2.3038    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5415    1.0879    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791    0.1408    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.4811    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    2.6933    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847    2.3920    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782   -0.1354   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522    2.1554   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0362    3.1541   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    3.8276   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   -0.4773   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767    0.7556   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -1.5512   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -2.4642   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.6014   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -0.5587   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.7701   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.5187    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    1.2572    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.5273    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -1.1393    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -2.0610   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    0.5144   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.2017    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -0.9846   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.6551   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.6699   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58113  1  6
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 63115  1  0
M  END


  Mrv0541 05161317572D          

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  6  5  1  0  0  0  0
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 11 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
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 20  7  1  0  0  0  0
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 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
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 40 20  1  0  0  0  0
 41 21  2  0  0  0  0
 42 21  1  0  0  0  0
 43 22  2  0  0  0  0
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 46 29  1  0  0  0  0
 47 32  1  0  0  0  0
 55 14  1  0  0  0  0
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 25 58  1  6  0  0  0
 60 48  1  0  0  0  0
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 60 58  1  0  0  0  0
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 61 55  1  0  0  0  0
 61 59  1  0  0  0  0
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 62 59  1  0  0  0  0
 63 11  1  0  0  0  0
 63 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054224

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCN=C(O)CCN=C(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/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1

> <INCHI_KEY>
ATTJZXQHBIJXLV-AWVQIHIZSA-N

> <FORMULA>
C32H52N7O20P3S

> <MOLECULAR_WEIGHT>
979.776

> <EXACT_MASS>
979.220067365

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
92.04195009044908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-3.0730368384112423

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9018718528031808

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205891549460036

> <JCHEM_PKA_STRONGEST_BASIC>
4.883742068791211

> <JCHEM_POLAR_SURFACE_AREA>
428.1400000000001

> <JCHEM_REFRACTIVITY>
218.47100000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060372
     RDKit          3D
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5016   -1.2926    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -0.9279    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703   -2.0428    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398    0.3318    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    0.8903    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    1.9046    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409    1.3238   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057    0.7555   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.4629   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652    3.2800   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    4.2946   -2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    3.0486   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    0.3237   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -0.3439   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510   -0.1215   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533   -1.5734   -2.6891 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.5526   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -0.3734   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.3345   -0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.7798   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.9320   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.8459    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.5728    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -1.1523    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -1.0876   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.8445   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.3211    0.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2584    0.2536    1.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.405  -9.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.126 -11.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.623 -11.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.686 -11.792   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.189 -12.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.562 -10.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.299 -13.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.284 -13.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.892 -14.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.198 -14.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.605 -14.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.537 -16.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.503 -15.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.031 -10.614   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.545 -14.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.068 -16.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.257 -14.556   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.994 -13.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.240 -14.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.910 -14.835   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -11.952 -13.999   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -6.646 -13.441   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -10.384 -16.157   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -22.694 -17.810   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -22.973 -15.157   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.418 -13.025   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.587 -13.789   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.078 -15.599   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -21.317 -14.209   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   63  S   UNK     0     -15.850 -15.183   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5    6    8                                                       
CONECT    6    5   18                                                       
CONECT    7    9   20                                                       
CONECT    8    5   32                                                       
CONECT    9    7   35                                                       
CONECT   10   11   34                                                       
CONECT   11   10   63                                                       
CONECT   12   21   32                                                       
CONECT   13   22   32                                                       
CONECT   14   19   55                                                       
CONECT   15   31   56                                                       
CONECT   16   36   37                                                       
CONECT   17   38   39                                                       
CONECT   18    1    2    6                                                  
CONECT   19   14   25   57                                                  
CONECT   20    7   34   40                                                  
CONECT   21   12   41   42                                                  
CONECT   22   13   43   63                                                  
CONECT   23   27   28   38                                                  
CONECT   24   25   30   44                                                  
CONECT   25   19   24   58                                                  
CONECT   26   29   31   45                                                  
CONECT   27   23   33   36                                                  
CONECT   28   23   37   39                                                  
CONECT   29   26   35   46                                                  
CONECT   30   24   39   57                                                  
CONECT   31    3    4   15   26                                             
CONECT   32    8   12   13   47                                             
CONECT   33   27                                                            
CONECT   34   10   20                                                       
CONECT   35    9   29                                                       
CONECT   36   16   27                                                       
CONECT   37   16   28                                                       
CONECT   38   17   23                                                       
CONECT   39   17   28   30                                                  
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   29                                                            
CONECT   47   32                                                            
CONECT   48   60                                                            
CONECT   49   60                                                            
CONECT   50   60                                                            
CONECT   51   61                                                            
CONECT   52   61                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   14   61                                                       
CONECT   56   15   62                                                       
CONECT   57   19   30                                                       
CONECT   58   25   60                                                       
CONECT   59   61   62                                                       
CONECT   60   48   49   50   58                                             
CONECT   61   51   52   55   59                                             
CONECT   62   53   54   56   59                                             
CONECT   63   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0060372
HETATM    1  C1  UNL     1      13.502  -1.293   1.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.050  -0.928   1.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.070  -2.043   1.258  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.740   0.332   1.398  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.367   0.890   1.569  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.155   1.905   0.464  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.241   1.324  -0.922  1.00  0.00           C  
HETATM    8  O1  UNL     1      11.506   0.755  -1.054  1.00  0.00           O  
HETATM    9  C8  UNL     1      10.196   2.463  -1.904  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.965   3.280  -1.845  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.937   4.295  -2.607  1.00  0.00           O  
HETATM   12  O3  UNL     1       7.869   3.049  -1.060  1.00  0.00           O  
HETATM   13  C10 UNL     1       9.150   0.324  -1.096  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.082  -0.344  -2.375  1.00  0.00           C  
HETATM   15  O4  UNL     1       9.851  -0.121  -3.327  1.00  0.00           O  
HETATM   16  S1  UNL     1       7.853  -1.573  -2.689  1.00  0.00           S  
HETATM   17  C12 UNL     1       6.591  -1.553  -1.415  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.692  -0.373  -1.585  1.00  0.00           C  
HETATM   19  N1  UNL     1       4.680  -0.335  -0.543  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.389   0.780  -0.001  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.038   1.932  -0.406  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.360   0.846   1.058  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.846  -0.573   1.297  1.00  0.00           C  
HETATM   24  N2  UNL     1       2.294  -1.152   0.157  1.00  0.00           N  
HETATM   25  C17 UNL     1       1.162  -1.088  -0.343  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.994  -1.845  -1.543  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.037  -0.321   0.188  1.00  0.00           C  
HETATM   28  O7  UNL     1       0.258   0.254   1.406  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.230  -1.182   0.283  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.539  -1.657  -1.126  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.057  -2.306   1.247  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.324  -0.194   0.694  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.350   0.754  -0.350  1.00  0.00           O  
HETATM   34  P1  UNL     1      -3.533   1.893   0.004  1.00  0.00           P  
HETATM   35  O9  UNL     1      -2.894   3.068   0.737  1.00  0.00           O  
HETATM   36  O10 UNL     1      -4.705   1.177   0.970  1.00  0.00           O  
HETATM   37  O11 UNL     1      -4.241   2.492  -1.417  1.00  0.00           O  
HETATM   38  P2  UNL     1      -5.592   1.583  -1.847  1.00  0.00           P  
HETATM   39  O12 UNL     1      -5.131   0.413  -2.708  1.00  0.00           O  
HETATM   40  O13 UNL     1      -6.618   2.587  -2.754  1.00  0.00           O  
HETATM   41  O14 UNL     1      -6.352   0.965  -0.495  1.00  0.00           O  
HETATM   42  C23 UNL     1      -7.077  -0.160  -0.825  1.00  0.00           C  
HETATM   43  C24 UNL     1      -7.733  -0.648   0.451  1.00  0.00           C  
HETATM   44  O15 UNL     1      -8.574   0.327   0.985  1.00  0.00           O  
HETATM   45  C25 UNL     1      -9.344  -0.327   1.928  1.00  0.00           C  
HETATM   46  N3  UNL     1     -10.583   0.407   2.109  1.00  0.00           N  
HETATM   47  C26 UNL     1     -11.317   0.429   3.233  1.00  0.00           C  
HETATM   48  N4  UNL     1     -12.406   1.209   3.063  1.00  0.00           N  
HETATM   49  C27 UNL     1     -12.383   1.698   1.824  1.00  0.00           C  
HETATM   50  C28 UNL     1     -13.225   2.533   1.122  1.00  0.00           C  
HETATM   51  N5  UNL     1     -14.410   3.079   1.682  1.00  0.00           N  
HETATM   52  N6  UNL     1     -12.908   2.840  -0.139  1.00  0.00           N  
HETATM   53  C29 UNL     1     -11.793   2.349  -0.720  1.00  0.00           C  
HETATM   54  N7  UNL     1     -10.964   1.532  -0.044  1.00  0.00           N  
HETATM   55  C30 UNL     1     -11.233   1.190   1.227  1.00  0.00           C  
HETATM   56  C31 UNL     1      -9.581  -1.734   1.402  1.00  0.00           C  
HETATM   57  O16 UNL     1      -9.119  -2.700   2.279  1.00  0.00           O  
HETATM   58  C32 UNL     1      -8.753  -1.745   0.122  1.00  0.00           C  
HETATM   59  O17 UNL     1      -8.071  -2.920  -0.073  1.00  0.00           O  
HETATM   60  P3  UNL     1      -8.306  -3.563  -1.620  1.00  0.00           P  
HETATM   61  O18 UNL     1      -6.980  -3.586  -2.354  1.00  0.00           O  
HETATM   62  O19 UNL     1      -8.871  -5.144  -1.467  1.00  0.00           O  
HETATM   63  O20 UNL     1      -9.372  -2.648  -2.543  1.00  0.00           O  
HETATM   64  H1  UNL     1      14.080  -0.576   1.702  1.00  0.00           H  
HETATM   65  H2  UNL     1      13.653  -2.328   1.405  1.00  0.00           H  
HETATM   66  H3  UNL     1      13.731  -1.136   0.005  1.00  0.00           H  
HETATM   67  H4  UNL     1      11.554  -2.930   1.737  1.00  0.00           H  
HETATM   68  H5  UNL     1      10.155  -1.805   1.801  1.00  0.00           H  
HETATM   69  H6  UNL     1      10.782  -2.304   0.202  1.00  0.00           H  
HETATM   70  H7  UNL     1      12.542   1.088   1.397  1.00  0.00           H  
HETATM   71  H8  UNL     1       9.579   0.141   1.596  1.00  0.00           H  
HETATM   72  H9  UNL     1      10.362   1.481   2.518  1.00  0.00           H  
HETATM   73  H10 UNL     1      10.923   2.693   0.636  1.00  0.00           H  
HETATM   74  H11 UNL     1       9.185   2.392   0.693  1.00  0.00           H  
HETATM   75  H12 UNL     1      11.378  -0.135  -1.484  1.00  0.00           H  
HETATM   76  H13 UNL     1      10.452   2.155  -2.945  1.00  0.00           H  
HETATM   77  H14 UNL     1      11.036   3.154  -1.605  1.00  0.00           H  
HETATM   78  H15 UNL     1       7.470   3.828  -0.531  1.00  0.00           H  
HETATM   79  H16 UNL     1       9.319  -0.477  -0.318  1.00  0.00           H  
HETATM   80  H17 UNL     1       8.177   0.756  -0.817  1.00  0.00           H  
HETATM   81  H18 UNL     1       7.117  -1.551  -0.430  1.00  0.00           H  
HETATM   82  H19 UNL     1       5.924  -2.464  -1.486  1.00  0.00           H  
HETATM   83  H20 UNL     1       6.128   0.601  -1.694  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.170  -0.559  -2.593  1.00  0.00           H  
HETATM   85  H22 UNL     1       4.519   2.770  -0.674  1.00  0.00           H  
HETATM   86  H23 UNL     1       2.534   1.519   0.809  1.00  0.00           H  
HETATM   87  H24 UNL     1       3.818   1.257   1.985  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.197  -0.527   2.214  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.773  -1.139   1.637  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.755  -2.061  -2.152  1.00  0.00           H  
HETATM   91  H28 UNL     1      -0.271   0.514  -0.503  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.034   1.202   1.476  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.126  -0.985  -1.881  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.653  -1.655  -1.226  1.00  0.00           H  
HETATM   95  H32 UNL     1      -1.153  -2.670  -1.273  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.981  -2.361   1.883  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.188  -2.069   1.911  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.943  -3.297   0.774  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.967   0.334   1.588  1.00  0.00           H  
HETATM  100  H37 UNL     1      -3.287  -0.678   0.857  1.00  0.00           H  
HETATM  101  H38 UNL     1      -4.432   1.262   1.926  1.00  0.00           H  
HETATM  102  H39 UNL     1      -7.457   2.665  -2.225  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.787  -0.011  -1.638  1.00  0.00           H  
HETATM  104  H41 UNL     1      -6.331  -0.953  -1.110  1.00  0.00           H  
HETATM  105  H42 UNL     1      -6.974  -1.006   1.145  1.00  0.00           H  
HETATM  106  H43 UNL     1      -8.826  -0.352   2.908  1.00  0.00           H  
HETATM  107  H44 UNL     1     -11.058  -0.109   4.137  1.00  0.00           H  
HETATM  108  H45 UNL     1     -15.340   2.781   1.319  1.00  0.00           H  
HETATM  109  H46 UNL     1     -14.338   3.765   2.443  1.00  0.00           H  
HETATM  110  H47 UNL     1     -11.537   2.602  -1.752  1.00  0.00           H  
HETATM  111  H48 UNL     1     -10.655  -1.825   1.194  1.00  0.00           H  
HETATM  112  H49 UNL     1      -9.111  -2.368   3.218  1.00  0.00           H  
HETATM  113  H50 UNL     1      -9.343  -1.399  -0.742  1.00  0.00           H  
HETATM  114  H51 UNL     1      -9.525  -5.177  -0.699  1.00  0.00           H  
HETATM  115  H52 UNL     1     -10.303  -2.954  -2.438  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4    4
CONECT    3   67   68   69
CONECT    4    5   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    9   13
CONECT    8   75
CONECT    9   10   76   77
CONECT   10   11   11   12
CONECT   12   78
CONECT   13   14   79   80
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   20
CONECT   20   21   22
CONECT   21   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   25
CONECT   25   26   27
CONECT   26   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   31   32
CONECT   30   93   94   95
CONECT   31   96   97   98
CONECT   32   33   99  100
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  101
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  102
CONECT   41   42
CONECT   42   43  103  104
CONECT   43   44   58  105
CONECT   44   45
CONECT   45   46   56  106
CONECT   46   47   55
CONECT   47   48   48  107
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  108  109
CONECT   52   53   53
CONECT   53   54  110
CONECT   54   55   55
CONECT   56   57   58  111
CONECT   57  112
CONECT   58   59  113
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  114
CONECT   63  115
END

HMDB0060372
     RDKit          3D
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5016   -1.2926    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -0.9279    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703   -2.0428    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398    0.3318    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    0.8903    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    1.9046    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409    1.3238   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057    0.7555   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.4629   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652    3.2800   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    4.2946   -2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    3.0486   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    0.3237   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -0.3439   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510   -0.1215   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533   -1.5734   -2.6891 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.5526   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -0.3734   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.3345   -0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887    0.7798   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.9320   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.8459    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.5728    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -1.1523    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -1.0876   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.8445   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.3211    0.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2584    0.2536    1.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.1825    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.6566   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -2.3059    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.1945    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    0.7545   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    1.8932    0.0041 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8939    3.0681    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    1.1769    0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.4922   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924    1.5831   -1.8466 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1306    0.4133   -2.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6183    2.5872   -2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    0.9648   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0769   -0.1599   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328   -0.6484    0.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5735    0.3269    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3445   -0.3267    1.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5835    0.4072    2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3169    0.4286    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4059    1.2089    3.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3826    1.6979    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2245    2.5334    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4099    3.0792    1.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9078    2.8402   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927    2.3486   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9639    1.5321   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2330    1.1903    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5807   -1.7343    1.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1190   -2.7002    2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529   -1.7448    0.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0710   -2.9200   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060   -3.5629   -1.6196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9805   -3.5857   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8709   -5.1438   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720   -2.6479   -2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0797   -0.5756    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
3-Hydroxy-3-isohexeneylglutaryl-CoA	Kegg

Molecular Formula

C₃₂H₅₂N₇O₂₀P₃S

Average Mass

979.776

Monoisotopic Mass

979.220067365

IUPAC Name

3-[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid

Traditional Name

3-[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCN=C(O)CCN=C(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/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1

InChI Key

ATTJZXQHBIJXLV-AWVQIHIZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxy-3-alkylglutaryl 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
Organic pyrophosphate
Monoterpenoid
Monosaccharide phosphate
Pentose monosaccharide
Aromatic monoterpenoid
Bicyclic monoterpenoid
6-aminopurine
Medium-chain hydroxy acid
Imidazopyrimidine
Purine
Medium-chain fatty acid
Aminopyrimidine
Monoalkyl phosphate
Hydroxy fatty acid
Fatty acid
N-substituted imidazole
N-acyl-amine
Monosaccharide
Imidolactam
Fatty amide
Pyrimidine
Organic phosphoric acid derivative
Unsaturated fatty acid
Alkyl phosphate
Phosphoric acid ester
Imidazole
Tetrahydrofuran
Azole
Tertiary alcohol
Heteroaromatic compound
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Amino acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaryl-CoAs (CHEBI:15483 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.46 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-3.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	428.14 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	218.47 m³·mol⁻¹	ChemAxon
Polarizability	92.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1945100207-8a3756d132cd3def1986	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0952300000-c4f2e1bc2eded7688a63	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1922000000-71f7757a363d6729d178	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02cr-3811122409-f7d489dd9a0572761bf9	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910201001-8cd299e1877fdbfdf9fe	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-eca80d69f0cd184215ae	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0000000019-c79970dcc2da985678fb	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-572d21905033c5b7e7eb	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0002900000-dca797587d208191edb7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0100000009-64f275c5995c8dde9337	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2300000449-c4d4439e0ae6d511aa9c	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r3-9701412502-eaa868ea1b8a2b0b7835	2021-10-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191685	Hydroxymethylglutaryl-CoA lyase, mitochondrial	Enzyme	P35914	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0060372

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04675

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966138

PDB ID

Not Available

ChEBI ID

15483

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA (MMDBc0054224)

MOL for #<Metabolite:0x00005634c27c5db0>

3D MOL for #<Metabolite:0x00005634c27c5db0>

3D SDF for #<Metabolite:0x00005634c27c5db0>

3D-SDF for #<Metabolite:0x00005634c27c5db0>

PDB for #<Metabolite:0x00005634c27c5db0>

3D PDB for #<Metabolite:0x00005634c27c5db0>

SMILES for #<Metabolite:0x00005634c27c5db0>

INCHI for #<Metabolite:0x00005634c27c5db0>

Structure for #<Metabolite:0x00005634c27c5db0>

3D Structure for #<Metabolite:0x00005634c27c5db0>