Jump To Section:

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

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 14:40:08 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006530

Secondary Accession Numbers

HMDB06530

Metabolite Identification

Common Name

trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

Description

trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is an intermediate in Limonene and pinene degradation. trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is the. 4th to last step in the synthesis of 3-Isopropylbut-3-enoic acid and is converted from trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid via the enzyme (E6.2.1.-). It is then converted to 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA via the enzyme paaG (E4.2.1.17).

Structure

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


  Mrv0541 02231220422D          

 60 62  0  0  1  0            999 V2000
   38.2474   -7.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2474   -8.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -6.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1265   -7.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1265   -8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -8.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2156   -6.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5779   -7.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2156   -8.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -5.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7623  -10.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5161  -10.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.1311  -10.0434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.1392   -9.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1796  -10.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.7551  -11.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4719  -11.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1232   -9.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9516   -9.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3966  -11.4615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.3966  -10.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5026  -11.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0060  -12.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0297   -8.6300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.0297   -7.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0799   -9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6392   -9.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1581   -8.6579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1581   -7.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2083   -9.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7675   -9.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3612   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0713   -9.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7865   -8.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4966   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2118   -8.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9220   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6371   -8.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3472   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0624   -8.7112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7777   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4929   -8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3003   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2906   -9.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3422   -9.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6350   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5053   -8.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4916   -9.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6460   -9.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6475  -12.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6476  -11.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9331  -11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9332  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2205   -9.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2206   -9.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9333   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -7.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5080   -8.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2186  -11.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3621  -11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 49 56  1  0  0  0  0
 55 58  1  0  0  0  0
 52 59  2  0  0  0  0
 51 60  1  0  0  0  0
M  END

HMDB0006530
     RDKit          3D
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.5138   -1.2035    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4934   -0.5081    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882   -0.4544   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422    0.9357   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    1.2788    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328    2.7767    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.4460    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    0.9993    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.3103    0.1194 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.0497    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.8925    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.4891    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0291    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -1.0687   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.6878    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -1.9350   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.5841    0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.3469   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.0964   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.7248    0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1586    1.9091    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.0598    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    3.5158    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.2049    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    1.9540   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.7293   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.7792   -1.9324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1555    0.5032   -3.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.3391   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.3283   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.4603   -1.4314 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8285    1.0784   -2.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    1.7178   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -0.5720   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.1670   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262   -0.7163   -0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0583    0.0311    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1499   -0.8224   -0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3887   -0.1240   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2230    0.0095   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002    0.7460   -0.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1609    1.0835    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9326    1.8076    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1626    2.3772    1.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4970    1.9716    2.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3271    1.4384    3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5767    0.7318    2.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9433    0.5237    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7724   -1.3235   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -0.2523   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3238   -1.7448   -1.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5601   -1.7418   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532   -3.3554   -2.5698 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6605   -3.4920   -4.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -3.7880   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3856   -4.3931   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    0.2353    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8774   -0.0013    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254   -0.3559   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -1.2962    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -1.7305    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   -1.0324    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032   -0.9339   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    1.7600   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    2.9433    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    3.1567   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    3.2449    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -3.1607    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -1.5525   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.8085    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -2.4105    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -3.2913    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -3.7423    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.6720    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.9033   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.4654   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.2613    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.4434   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.7922    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    4.1102    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    3.8448    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    3.4936    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.1656    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.1491    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.6266    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    2.6554   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.3359    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.6213   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    2.3761   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    0.8212   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    0.8719    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5805   -1.1854    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190   -1.7073    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1322   -0.3740   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    3.2697    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7427    1.8937    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    1.5917    4.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -2.1507   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9266    0.6068   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -2.7346   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -4.5413   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -5.0361   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069    1.3294    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9696    0.7666    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9762   -1.0052    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7997    0.1129    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119   -0.2948   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    0.1789   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5784   -1.4334   -1.1868 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 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  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
  2 57  1  0
 57 58  1  0
 57 59  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  1
 38 93  1  1
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  1
 55101  1  0
 56102  1  0
 57103  1  0
 58104  1  0
 58105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
M  END


  Mrv0541 02231220422D          

 60 62  0  0  1  0            999 V2000
   38.2474   -7.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2474   -8.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -6.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1265   -7.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1265   -8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -8.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2156   -6.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5779   -7.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2156   -8.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1869   -5.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7623  -10.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5161  -10.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.1311  -10.0434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.1392   -9.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1796  -10.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.7551  -11.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4719  -11.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1232   -9.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9516   -9.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3966  -11.4615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.3966  -10.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5026  -11.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0060  -12.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0297   -8.6300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.0297   -7.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0799   -9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6392   -9.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1581   -8.6579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1581   -7.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2083   -9.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7675   -9.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3612   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0713   -9.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7865   -8.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4966   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2118   -8.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9220   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6371   -8.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3472   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0624   -8.7112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7777   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4929   -8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3003   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2906   -9.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3422   -9.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6350   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5053   -8.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4916   -9.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6460   -9.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6475  -12.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6476  -11.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9331  -11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9332  -10.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2205   -9.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2206   -9.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9333   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9334   -7.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5080   -8.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2186  -11.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3621  -11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 49 56  1  0  0  0  0
 55 58  1  0  0  0  0
 52 59  2  0  0  0  0
 51 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006530

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)C\C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23?,24+,25+,29-/m1/s1

> <INCHI_KEY>
MPYXOYHSKAAPLW-LBZPFNSKSA-N

> <FORMULA>
C31H50N7O17P3S

> <MOLECULAR_WEIGHT>
917.752

> <EXACT_MASS>
917.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
84.58750720097466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-3.6433006689663543

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
209.56400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006530
     RDKit          3D
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.5138   -1.2035    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4934   -0.5081    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882   -0.4544   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422    0.9357   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    1.2788    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328    2.7767    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.4460    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    0.9993    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.3103    0.1194 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.0497    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.8925    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.4891    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0291    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -1.0687   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.6878    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -1.9350   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.5841    0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.3469   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.0964   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.7248    0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1586    1.9091    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.0598    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    3.5158    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.2049    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    1.9540   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.7293   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.7792   -1.9324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1555    0.5032   -3.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.3391   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.3283   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.4603   -1.4314 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8285    1.0784   -2.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    1.7178   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -0.5720   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.1670   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262   -0.7163   -0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0583    0.0311    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1499   -0.8224   -0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3887   -0.1240   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2230    0.0095   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002    0.7460   -0.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1609    1.0835    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9326    1.8076    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1626    2.3772    1.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4970    1.9716    2.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3271    1.4384    3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5767    0.7318    2.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9433    0.5237    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7724   -1.3235   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -0.2523   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3238   -1.7448   -1.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5601   -1.7418   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532   -3.3554   -2.5698 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6605   -3.4920   -4.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -3.7880   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3856   -4.3931   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    0.2353    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8774   -0.0013    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254   -0.3559   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -1.2962    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -1.7305    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   -1.0324    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032   -0.9339   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    1.7600   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    2.9433    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    3.1567   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    3.2449    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -3.1607    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -1.5525   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.8085    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -2.4105    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -3.2913    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -3.7423    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.6720    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.9033   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.4654   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.2613    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.4434   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.7922    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    4.1102    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    3.8448    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    3.4936    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.1656    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.1491    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.6266    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    2.6554   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.3359    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.6213   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    2.3761   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    0.8212   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    0.8719    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5805   -1.1854    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190   -1.7073    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1322   -0.3740   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    3.2697    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7427    1.8937    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    1.5917    4.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -2.1507   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9266    0.6068   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -2.7346   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -4.5413   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -5.0361   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069    1.3294    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9696    0.7666    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9762   -1.0052    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7997    0.1129    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119   -0.2948   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    0.1789   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5784   -1.4334   -1.1868 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 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  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
  2 57  1  0
 57 58  1  0
 57 59  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  1
 38 93  1  1
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  1
 55101  1  0
 56102  1  0
 57103  1  0
 58104  1  0
 58105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  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  C   UNK     0      71.395 -13.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      71.395 -15.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      73.149 -12.599   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      74.903 -13.612   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      74.903 -15.637   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      73.149 -16.650   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      69.469 -12.986   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      68.279 -14.625   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      69.469 -16.263   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      73.149 -10.835   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      68.623 -20.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      66.297 -20.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      65.578 -18.748   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      67.460 -17.563   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      69.402 -18.676   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      68.610 -22.020   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      66.214 -22.020   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      65.563 -16.916   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      63.376 -16.916   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      64.207 -21.395   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      64.207 -19.752   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      62.538 -21.968   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      63.478 -23.246   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      61.655 -16.109   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      61.655 -14.467   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      59.882 -16.969   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      60.927 -17.961   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      58.162 -16.161   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      58.162 -14.519   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      56.389 -17.021   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      57.433 -18.012   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.741 -16.195   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.066 -16.972   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.401 -16.212   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      45.727 -16.988   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.062 -16.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.388 -17.004   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      49.723 -16.244   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.048 -17.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.383 -16.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.718 -17.021   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      55.053 -16.261   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.827 -18.069   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.676 -18.121   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      51.039 -18.557   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      53.452 -15.101   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      51.343 -15.101   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      45.718 -18.524   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      40.406 -16.955   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      40.409 -23.106   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.409 -21.566   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.075 -20.796   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.075 -19.259   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.745 -18.491   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.745 -16.955   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      39.075 -16.187   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      39.076 -14.651   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      36.415 -16.187   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.741 -21.565   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.743 -20.796   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   56                                                       
CONECT   50   51                                                            
CONECT   51   50   52   60                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57   49                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   52                                                            
CONECT   60   51                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0006530
HETATM    1  C1  UNL     1      13.514  -1.203   1.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.493  -0.508   0.770  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.188  -0.454  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.742   0.936  -0.047  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.499   1.279   0.132  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.233   2.777   0.101  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.336   0.446   0.249  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.193   0.999   0.459  1.00  0.00           O  
HETATM    9  S1  UNL     1       9.346  -1.310   0.119  1.00  0.00           S  
HETATM   10  C8  UNL     1       7.716  -2.050   0.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.065  -1.892   1.541  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.758  -2.489   1.573  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.711  -2.029   0.741  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.925  -1.069  -0.030  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.356  -2.688   0.781  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.410  -1.935  -0.098  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.266  -0.584   0.392  1.00  0.00           N  
HETATM   18  C13 UNL     1       1.405   0.347  -0.294  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.826  -0.096  -1.308  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.247   1.725   0.208  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.159   1.909   1.286  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.122   2.060   0.691  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.074   3.516   1.178  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.390   1.205   1.931  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.230   1.954  -0.287  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.473   0.729  -0.837  1.00  0.00           O  
HETATM   27  P1  UNL     1      -2.754   0.779  -1.932  1.00  0.00           P  
HETATM   28  O6  UNL     1      -2.156   0.503  -3.312  1.00  0.00           O  
HETATM   29  O7  UNL     1      -3.430   2.339  -1.909  1.00  0.00           O  
HETATM   30  O8  UNL     1      -3.967  -0.328  -1.591  1.00  0.00           O  
HETATM   31  P2  UNL     1      -5.449   0.460  -1.431  1.00  0.00           P  
HETATM   32  O9  UNL     1      -5.829   1.078  -2.748  1.00  0.00           O  
HETATM   33  O10 UNL     1      -5.207   1.718  -0.308  1.00  0.00           O  
HETATM   34  O11 UNL     1      -6.672  -0.572  -0.937  1.00  0.00           O  
HETATM   35  C19 UNL     1      -7.796   0.167  -0.626  1.00  0.00           C  
HETATM   36  C20 UNL     1      -8.926  -0.716  -0.162  1.00  0.00           C  
HETATM   37  O12 UNL     1     -10.058   0.031   0.156  1.00  0.00           O  
HETATM   38  C21 UNL     1     -11.150  -0.822  -0.071  1.00  0.00           C  
HETATM   39  N3  UNL     1     -12.389  -0.124  -0.090  1.00  0.00           N  
HETATM   40  C22 UNL     1     -13.223   0.009  -1.131  1.00  0.00           C  
HETATM   41  N4  UNL     1     -14.300   0.746  -0.736  1.00  0.00           N  
HETATM   42  C23 UNL     1     -14.161   1.084   0.547  1.00  0.00           C  
HETATM   43  C24 UNL     1     -14.933   1.808   1.433  1.00  0.00           C  
HETATM   44  N5  UNL     1     -16.163   2.377   1.051  1.00  0.00           N  
HETATM   45  N6  UNL     1     -14.497   1.972   2.692  1.00  0.00           N  
HETATM   46  C25 UNL     1     -13.327   1.438   3.085  1.00  0.00           C  
HETATM   47  N7  UNL     1     -12.577   0.732   2.217  1.00  0.00           N  
HETATM   48  C26 UNL     1     -12.943   0.524   0.942  1.00  0.00           C  
HETATM   49  C27 UNL     1     -10.772  -1.324  -1.470  1.00  0.00           C  
HETATM   50  O13 UNL     1     -10.738  -0.252  -2.380  1.00  0.00           O  
HETATM   51  C28 UNL     1      -9.324  -1.745  -1.174  1.00  0.00           C  
HETATM   52  O14 UNL     1      -8.560  -1.742  -2.323  1.00  0.00           O  
HETATM   53  P3  UNL     1      -8.053  -3.355  -2.570  1.00  0.00           P  
HETATM   54  O15 UNL     1      -7.660  -3.492  -4.006  1.00  0.00           O  
HETATM   55  O16 UNL     1      -6.803  -3.788  -1.540  1.00  0.00           O  
HETATM   56  O17 UNL     1      -9.386  -4.393  -2.302  1.00  0.00           O  
HETATM   57  C29 UNL     1      14.627   0.235   0.176  1.00  0.00           C  
HETATM   58  C30 UNL     1      15.877  -0.001   0.973  1.00  0.00           C  
HETATM   59  C31 UNL     1      14.825  -0.356  -1.226  1.00  0.00           C  
HETATM   60  H1  UNL     1      14.375  -1.296   2.487  1.00  0.00           H  
HETATM   61  H2  UNL     1      12.617  -1.731   2.199  1.00  0.00           H  
HETATM   62  H3  UNL     1      11.470  -1.032   0.584  1.00  0.00           H  
HETATM   63  H4  UNL     1      12.303  -0.934  -1.013  1.00  0.00           H  
HETATM   64  H5  UNL     1      12.483   1.760  -0.214  1.00  0.00           H  
HETATM   65  H6  UNL     1       9.303   2.943   0.657  1.00  0.00           H  
HETATM   66  H7  UNL     1      10.232   3.157  -0.925  1.00  0.00           H  
HETATM   67  H8  UNL     1      11.107   3.245   0.620  1.00  0.00           H  
HETATM   68  H9  UNL     1       7.754  -3.161   0.006  1.00  0.00           H  
HETATM   69  H10 UNL     1       7.092  -1.553  -0.570  1.00  0.00           H  
HETATM   70  H11 UNL     1       6.954  -0.808   1.817  1.00  0.00           H  
HETATM   71  H12 UNL     1       7.704  -2.411   2.291  1.00  0.00           H  
HETATM   72  H13 UNL     1       5.541  -3.291   2.219  1.00  0.00           H  
HETATM   73  H14 UNL     1       3.450  -3.742   0.431  1.00  0.00           H  
HETATM   74  H15 UNL     1       2.994  -2.672   1.814  1.00  0.00           H  
HETATM   75  H16 UNL     1       2.820  -1.903  -1.147  1.00  0.00           H  
HETATM   76  H17 UNL     1       1.437  -2.465  -0.063  1.00  0.00           H  
HETATM   77  H18 UNL     1       2.765  -0.261   1.228  1.00  0.00           H  
HETATM   78  H19 UNL     1       1.614   2.443  -0.576  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.072   1.792   0.935  1.00  0.00           H  
HETATM   80  H21 UNL     1       0.434   4.110   0.396  1.00  0.00           H  
HETATM   81  H22 UNL     1      -1.112   3.845   1.326  1.00  0.00           H  
HETATM   82  H23 UNL     1       0.470   3.494   2.135  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.593   1.166   2.478  1.00  0.00           H  
HETATM   84  H25 UNL     1      -0.603   0.149   1.615  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.155   1.627   2.580  1.00  0.00           H  
HETATM   86  H27 UNL     1      -1.008   2.655  -1.126  1.00  0.00           H  
HETATM   87  H28 UNL     1      -2.165   2.336   0.206  1.00  0.00           H  
HETATM   88  H29 UNL     1      -3.687   2.621  -2.833  1.00  0.00           H  
HETATM   89  H30 UNL     1      -5.947   2.376  -0.347  1.00  0.00           H  
HETATM   90  H31 UNL     1      -8.127   0.821  -1.486  1.00  0.00           H  
HETATM   91  H32 UNL     1      -7.546   0.872   0.186  1.00  0.00           H  
HETATM   92  H33 UNL     1      -8.580  -1.185   0.784  1.00  0.00           H  
HETATM   93  H34 UNL     1     -11.119  -1.707   0.578  1.00  0.00           H  
HETATM   94  H35 UNL     1     -13.132  -0.374  -2.152  1.00  0.00           H  
HETATM   95  H36 UNL     1     -16.525   3.270   1.454  1.00  0.00           H  
HETATM   96  H37 UNL     1     -16.743   1.894   0.336  1.00  0.00           H  
HETATM   97  H38 UNL     1     -12.997   1.592   4.125  1.00  0.00           H  
HETATM   98  H39 UNL     1     -11.386  -2.151  -1.818  1.00  0.00           H  
HETATM   99  H40 UNL     1     -10.927   0.607  -1.929  1.00  0.00           H  
HETATM  100  H41 UNL     1      -9.415  -2.735  -0.704  1.00  0.00           H  
HETATM  101  H42 UNL     1      -6.317  -4.541  -1.946  1.00  0.00           H  
HETATM  102  H43 UNL     1      -9.200  -5.036  -1.597  1.00  0.00           H  
HETATM  103  H44 UNL     1      14.407   1.329   0.098  1.00  0.00           H  
HETATM  104  H45 UNL     1      15.970   0.767   1.763  1.00  0.00           H  
HETATM  105  H46 UNL     1      15.976  -1.005   1.396  1.00  0.00           H  
HETATM  106  H47 UNL     1      16.800   0.113   0.320  1.00  0.00           H  
HETATM  107  H48 UNL     1      15.912  -0.295  -1.490  1.00  0.00           H  
HETATM  108  H49 UNL     1      14.234   0.179  -1.975  1.00  0.00           H  
HETATM  109  H50 UNL     1      14.578  -1.433  -1.187  1.00  0.00           H  
CONECT    1    2    2   60   61
CONECT    2    3   57
CONECT    3    4   62   63
CONECT    4    5    5   64
CONECT    5    6    7
CONECT    6   65   66   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72
CONECT   13   14   14   15
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77
CONECT   18   19   19   20
CONECT   20   21   22   78
CONECT   21   79
CONECT   22   23   24   25
CONECT   23   80   81   82
CONECT   24   83   84   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   89
CONECT   34   35
CONECT   35   36   90   91
CONECT   36   37   51   92
CONECT   37   38
CONECT   38   39   49   93
CONECT   39   40   48
CONECT   40   41   41   94
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   95   96
CONECT   45   46   46
CONECT   46   47   97
CONECT   47   48   48
CONECT   49   50   51   98
CONECT   50   99
CONECT   51   52  100
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  101
CONECT   56  102
CONECT   57   58   59  103
CONECT   58  104  105  106
CONECT   59  107  108  109
END

HMDB0006530
     RDKit          3D
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.5138   -1.2035    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4934   -0.5081    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882   -0.4544   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7422    0.9357   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4995    1.2788    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328    2.7767    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.4460    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    0.9993    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.3103    0.1194 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.0497    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.8925    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -2.4891    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0291    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -1.0687   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.6878    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -1.9350   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.5841    0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.3469   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.0964   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.7248    0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1586    1.9091    1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.0598    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    3.5158    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    1.2049    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    1.9540   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.7293   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.7792   -1.9324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1555    0.5032   -3.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.3391   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.3283   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.4603   -1.4314 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8285    1.0784   -2.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070    1.7178   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -0.5720   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956    0.1670   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262   -0.7163   -0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0583    0.0311    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1499   -0.8224   -0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3887   -0.1240   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2230    0.0095   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002    0.7460   -0.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1609    1.0835    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9326    1.8076    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1626    2.3772    1.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4970    1.9716    2.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3271    1.4384    3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5767    0.7318    2.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9433    0.5237    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7724   -1.3235   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7383   -0.2523   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3238   -1.7448   -1.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5601   -1.7418   -2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532   -3.3554   -2.5698 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6605   -3.4920   -4.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -3.7880   -1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3856   -4.3931   -2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    0.2353    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8774   -0.0013    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254   -0.3559   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -1.2962    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6166   -1.7305    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   -1.0324    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032   -0.9339   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    1.7600   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    2.9433    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319    3.1567   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    3.2449    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -3.1607    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -1.5525   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -0.8085    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -2.4105    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -3.2913    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -3.7423    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.6720    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.9033   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.4654   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.2613    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.4434   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.7922    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    4.1102    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    3.8448    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    3.4936    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.1656    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.1491    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.6266    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    2.6554   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.3359    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.6213   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    2.3761   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    0.8212   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    0.8719    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5805   -1.1854    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190   -1.7073    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1322   -0.3740   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    3.2697    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7427    1.8937    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    1.5917    4.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861   -2.1507   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9266    0.6068   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153   -2.7346   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173   -4.5413   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -5.0361   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069    1.3294    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9696    0.7666    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9762   -1.0052    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7997    0.1129    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119   -0.2948   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    0.1789   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5784   -1.4334   -1.1868 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 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  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
  2 57  1  0
 57 58  1  0
 57 59  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  6 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  1
 38 93  1  1
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  1
 55101  1  0
 56102  1  0
 57103  1  0
 58104  1  0
 58105  1  0
 58106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₇O₁₇P₃S

Average Molecular Weight

917.752

Monoisotopic Molecular Weight

917.219673435

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)C\C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23?,24+,25+,29-/m1/s1

InChI Key

MPYXOYHSKAAPLW-LBZPFNSKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.17 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	209.56 m³·mol⁻¹	ChemAxon
Polarizability	84.59 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+H]+	255.587	30932474
DeepCCS	[M-H]-	253.863	30932474
DeepCCS	[M-2H]-	288.017	30932474
DeepCCS	[M+Na]+	261.823	30932474
AllCCS	[M+H]+	275.9	32859911
AllCCS	[M+H-H2O]+	276.4	32859911
AllCCS	[M+NH4]+	275.3	32859911
AllCCS	[M+Na]+	275.2	32859911
AllCCS	[M-H]-	267.9	32859911
AllCCS	[M+Na-2H]-	273.0	32859911
AllCCS	[M+HCOO]-	278.7	32859911

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 - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Positive-QTOF	splash10-000i-1920100101-3e556109d3b40634c8cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Positive-QTOF	splash10-000i-1930300000-9fbfba1112cd9502ce11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-280da7f3434ee0d31903	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Negative-QTOF	splash10-017j-2911030311-38932e53750125b7e535	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Negative-QTOF	splash10-003r-3911010000-aab6db704bb29494d372	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-a21fc4375c406697dc82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Negative-QTOF	splash10-014i-0000000009-a47f1ce2fdc7a0a8cc08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Negative-QTOF	splash10-00r6-3500101911-19c1745f4e128e0faf13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Negative-QTOF	splash10-00p0-5305915611-f937f22e0f45ab456793	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Positive-QTOF	splash10-014i-0100000119-a6d6ca9c4602ccdc8158	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Positive-QTOF	splash10-00kr-2900100378-2a31bc9b273cd87eec10	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Positive-QTOF	splash10-03di-0113900000-d0733451f9bc6230d509	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria
Peroxisome

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

FDB023961

KNApSAcK ID

Not Available

Chemspider ID

59651612

KEGG Compound ID

C11945

BioCyc ID

Not Available

BiGG ID

2266111

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477851

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

T2M26DCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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 trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA (HMDB0006530)

MOL for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

3D MOL for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

3D SDF for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

3D-SDF for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

PDB for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

3D PDB for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

SMILES for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

INCHI for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

Structure for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

3D Structure for HMDB0006530 (trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes