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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 08:01:01 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003952

Secondary Accession Numbers

HMDB03952

Metabolite Identification

Common Name

cis,cis-3,6-Dodecadienoyl-CoA

Description

cis,cis-3,6-Dodecadienoyl-CoA, also known as cis,cis-dodeca-3,6-dienoyl-CoA, belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain. cis,cis-3,6-Dodecadienoyl-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 02231219502D          

 61 63  0  0  1  0            999 V2000
   18.9770   -7.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -7.3183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -8.3412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956   -8.1942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -7.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -9.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -8.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -6.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425   -7.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121   -7.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488   -8.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580   -9.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905   -7.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080   -9.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325   -7.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588   -8.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0495   -7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8150   -8.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419  -10.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419  -12.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467  -10.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322  -11.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467  -13.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0446   -8.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -8.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -8.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9144   -9.3821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1846   -8.9718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981  -10.0504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8529   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612  -11.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233  -11.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612  -11.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -8.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467  -12.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232   -8.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -8.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2070   -7.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   -9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322  -11.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915   -8.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7129   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4659   -8.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343   -7.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5556   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -8.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7274   -3.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4805   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6426   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5653   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184   -5.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4032   -6.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -7.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3984   -7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8198   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1515   -7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 58  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 58  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 43  2  0  0  0  0
 25 38  2  0  0  0  0
 25 43  1  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 59 61  1  0  0  0  0
 60 61  2  0  0  0  0
M  END

HMDB0003952
     RDKit          3D
cis,cis-3,6-Dodecadienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   14.7393    0.0151    4.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -0.6416    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373   -1.0772    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7070   -1.7524    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -0.8376    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    0.3617    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831    0.7499   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    0.0378   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865    0.9615   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    0.7553   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903   -0.4301   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2600   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -2.3543   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.9812   -2.4176 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.6457   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.5953   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    1.0881   -2.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.7944   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    2.8901   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    1.3119   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    2.2594   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.8409   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    2.6677    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    3.7404    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.2680    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.0667   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    3.3380   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    3.5470   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    4.6360    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.9689   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815    4.0469   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331    3.7147   -0.6275 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2436    4.8716   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.3715   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    3.3808    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3881    1.8057    1.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8640    1.6974    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377    1.4083    2.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4656    0.7225    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9875   -0.5511    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0817   -1.4457   -0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7961   -1.4966   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -2.5186   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9194   -2.8521   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -3.6616   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -3.7232   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -2.9513    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.6656    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.2125    2.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.8378    3.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.2887    2.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -1.5760    1.8923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -2.4043    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -3.6345   -0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1058   -4.5463   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5268   -2.8806   -0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2766   -3.1127   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8294   -3.6503   -1.3143 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.3107   -4.7419   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9067   -2.3357   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9317   -4.1927    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6008    1.1237    4.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206   -0.2151    3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   -0.3642    5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591    0.0883    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1967   -1.4702    4.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7059   -1.7854    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -0.1822    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -2.6687    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0638   -1.9586    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.5334    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328   -1.3858    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6892    1.0035    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568    1.6595   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -0.1063   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -0.9630   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001    1.8895   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.5472   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558   -1.0712   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.1410    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.5570   -4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    1.0831   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    2.5486   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.7079   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.2016   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.3145   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.1598   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    2.3195    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    3.2917   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    0.9592   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    2.1875    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    1.1035   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    2.6249   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    3.7411   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    4.4269   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    4.3309    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    5.2082    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    5.2313    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    2.0991   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    2.8088    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0311   -0.6150   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332   -0.9399    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0182   -4.1079    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -4.0729   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1431   -3.1138    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2949   -2.0812   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -4.8422    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
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 40103  1  0
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 41105  1  6
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 49108  1  0
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 51110  1  0
 54111  1  1
 55112  1  0
 56113  1  1
 60114  1  0
 61115  1  0
M  END


  Mrv0541 02231219502D          

 61 63  0  0  1  0            999 V2000
   18.9770   -7.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -7.3183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -8.3412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956   -8.1942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -7.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -9.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -8.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -6.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425   -7.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121   -7.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0325   -7.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3612  -11.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -8.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467  -12.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232   -8.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -8.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2070   -7.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   -9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322  -11.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915   -8.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7129   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4659   -8.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343   -7.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5556   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -8.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7274   -3.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4805   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6426   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5653   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184   -5.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4032   -6.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7349   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -7.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3984   -7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8198   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1515   -7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 58  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 58  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
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 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 43  2  0  0  0  0
 25 38  2  0  0  0  0
 25 43  1  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 59 61  1  0  0  0  0
 60 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28?,32-/m1/s1

> <INCHI_KEY>
KEPSPLQXVPROMK-GXFXHJQUSA-N

> <FORMULA>
C33H54N7O17P3S

> <MOLECULAR_WEIGHT>
945.805

> <EXACT_MASS>
945.250973563

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
88.18076852717536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]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>
1.51

> <JCHEM_LOGP>
-2.997400351299687

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
220.4771000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]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

$$$$

HMDB0003952
     RDKit          3D
cis,cis-3,6-Dodecadienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   14.7393    0.0151    4.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -0.6416    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373   -1.0772    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7070   -1.7524    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -0.8376    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    0.3617    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831    0.7499   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    0.0378   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865    0.9615   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    0.7553   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903   -0.4301   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2600   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -2.3543   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.9812   -2.4176 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.6457   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.5953   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    1.0881   -2.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.7944   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    2.8901   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    1.3119   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    2.2594   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.8409   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    2.6677    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    3.7404    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.2680    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.0667   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    3.3380   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    3.5470   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    4.6360    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.9689   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815    4.0469   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331    3.7147   -0.6275 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2436    4.8716   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.3715   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    3.3808    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3881    1.8057    1.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8640    1.6974    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377    1.4083    2.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4656    0.7225    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9194   -2.8521   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4046    1.1598   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9919    2.1875    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5989    5.2313    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    2.0991   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      35.424 -14.279   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      10.640 -13.661   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      15.445 -15.570   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      18.098 -15.296   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      11.542 -18.287   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.608 -14.803   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.634 -17.511   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.198 -16.473   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.672 -12.518   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.497 -12.628   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.693 -14.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.783 -14.693   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.504 -15.925   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.348 -16.818   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.542 -14.323   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.722 -17.811   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.727 -13.890   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.470 -16.702   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.653 -13.845   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.959 -13.296   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.988 -16.440   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       9.598 -20.225   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       9.598 -22.703   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.807 -19.924   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.473 -22.234   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       6.807 -24.544   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      26.217 -16.005   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      31.523 -15.457   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.081 -16.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.174 -17.513   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.545 -16.747   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.076 -18.761   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.792 -15.844   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.141 -20.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.497 -21.464   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.141 -22.234   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.158 -15.651   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.807 -23.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.563 -16.279   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.752 -15.022   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.786 -14.245   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.529 -17.056   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.473 -20.694   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.811 -15.376   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.464 -15.102   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.870 -15.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.117 -14.828   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.770 -14.554   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.176 -15.182   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.691  -6.975   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.097  -7.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.533  -5.443   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.255  -9.135   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.127  -4.814   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.661  -9.764   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.819 -11.296   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.572 -12.199   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.830 -14.908   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.077 -14.005   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.730 -13.731   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.483 -14.634   0.000  0.00  0.00           C+0
CONECT    1   49   58                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   58                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   47   48                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   28   49                                                       
CONECT   49    1   48                                                       
CONECT   50   51   52                                                       
CONECT   51   50   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   60                                                       
CONECT   58    1   21   59                                                  
CONECT   59   58   61                                                       
CONECT   60   57   61                                                       
CONECT   61   59   60                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0003952
HETATM    1  C1  UNL     1      14.739   0.015   4.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.485  -0.642   3.473  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.837  -1.077   2.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.707  -1.752   1.344  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.486  -0.838   1.205  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.895   0.362   0.465  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.383   0.750  -0.685  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.310   0.038  -1.415  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.187   0.961  -1.569  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.990   0.755  -1.111  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.590  -0.430  -0.373  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.547  -1.260  -1.007  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.351  -2.354  -0.390  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.576  -0.981  -2.418  1.00  0.00           S  
HETATM   15  C13 UNL     1       5.426   0.646  -3.079  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.561   1.595  -2.254  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.199   1.088  -2.179  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.217   1.794  -1.471  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.486   2.890  -0.875  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.815   1.312  -1.377  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.028   2.259  -0.590  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.405   1.841  -0.478  1.00  0.00           N  
HETATM   23  C18 UNL     1      -2.298   2.668   0.248  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.928   3.740   0.791  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.723   2.268   0.379  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.981   1.067  -0.248  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.612   3.338  -0.218  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.305   3.547  -1.689  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.428   4.636   0.548  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.074   2.969  -0.114  1.00  0.00           C  
HETATM   31  O5  UNL     1      -6.782   4.047  -0.698  1.00  0.00           O  
HETATM   32  P1  UNL     1      -8.433   3.715  -0.627  1.00  0.00           P  
HETATM   33  O6  UNL     1      -9.244   4.872  -1.143  1.00  0.00           O  
HETATM   34  O7  UNL     1      -8.730   2.372  -1.617  1.00  0.00           O  
HETATM   35  O8  UNL     1      -8.823   3.381   0.986  1.00  0.00           O  
HETATM   36  P2  UNL     1      -9.388   1.806   1.176  1.00  0.00           P  
HETATM   37  O9  UNL     1     -10.864   1.697   0.831  1.00  0.00           O  
HETATM   38  O10 UNL     1      -9.238   1.408   2.823  1.00  0.00           O  
HETATM   39  O11 UNL     1      -8.466   0.723   0.297  1.00  0.00           O  
HETATM   40  C24 UNL     1      -8.987  -0.551   0.276  1.00  0.00           C  
HETATM   41  C25 UNL     1      -8.082  -1.446  -0.543  1.00  0.00           C  
HETATM   42  O12 UNL     1      -6.796  -1.497  -0.011  1.00  0.00           O  
HETATM   43  C26 UNL     1      -6.223  -2.519  -0.771  1.00  0.00           C  
HETATM   44  N3  UNL     1      -4.919  -2.852  -0.250  1.00  0.00           N  
HETATM   45  C27 UNL     1      -4.021  -3.662  -0.829  1.00  0.00           C  
HETATM   46  N4  UNL     1      -2.924  -3.723  -0.039  1.00  0.00           N  
HETATM   47  C28 UNL     1      -3.119  -2.951   1.050  1.00  0.00           C  
HETATM   48  C29 UNL     1      -2.336  -2.666   2.145  1.00  0.00           C  
HETATM   49  N5  UNL     1      -1.042  -3.212   2.309  1.00  0.00           N  
HETATM   50  N6  UNL     1      -2.838  -1.838   3.074  1.00  0.00           N  
HETATM   51  C30 UNL     1      -4.065  -1.289   2.966  1.00  0.00           C  
HETATM   52  N7  UNL     1      -4.817  -1.576   1.892  1.00  0.00           N  
HETATM   53  C31 UNL     1      -4.392  -2.404   0.900  1.00  0.00           C  
HETATM   54  C32 UNL     1      -7.214  -3.634  -0.514  1.00  0.00           C  
HETATM   55  O13 UNL     1      -7.106  -4.546  -1.558  1.00  0.00           O  
HETATM   56  C33 UNL     1      -8.527  -2.881  -0.516  1.00  0.00           C  
HETATM   57  O14 UNL     1      -9.277  -3.113  -1.678  1.00  0.00           O  
HETATM   58  P3  UNL     1     -10.829  -3.650  -1.314  1.00  0.00           P  
HETATM   59  O15 UNL     1     -11.311  -4.742  -2.220  1.00  0.00           O  
HETATM   60  O16 UNL     1     -11.907  -2.336  -1.489  1.00  0.00           O  
HETATM   61  O17 UNL     1     -10.932  -4.193   0.294  1.00  0.00           O  
HETATM   62  H1  UNL     1      14.601   1.124   4.061  1.00  0.00           H  
HETATM   63  H2  UNL     1      15.621  -0.215   3.448  1.00  0.00           H  
HETATM   64  H3  UNL     1      14.903  -0.364   5.093  1.00  0.00           H  
HETATM   65  H4  UNL     1      12.659   0.088   3.480  1.00  0.00           H  
HETATM   66  H5  UNL     1      13.197  -1.470   4.125  1.00  0.00           H  
HETATM   67  H6  UNL     1      14.706  -1.785   2.090  1.00  0.00           H  
HETATM   68  H7  UNL     1      14.207  -0.182   1.506  1.00  0.00           H  
HETATM   69  H8  UNL     1      12.418  -2.669   1.892  1.00  0.00           H  
HETATM   70  H9  UNL     1      13.064  -1.959   0.315  1.00  0.00           H  
HETATM   71  H10 UNL     1      11.191  -0.533   2.247  1.00  0.00           H  
HETATM   72  H11 UNL     1      10.633  -1.386   0.811  1.00  0.00           H  
HETATM   73  H12 UNL     1      12.689   1.004   0.887  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.757   1.660  -1.160  1.00  0.00           H  
HETATM   75  H14 UNL     1      10.743  -0.106  -2.468  1.00  0.00           H  
HETATM   76  H15 UNL     1      10.097  -0.963  -1.060  1.00  0.00           H  
HETATM   77  H16 UNL     1       9.400   1.889  -2.119  1.00  0.00           H  
HETATM   78  H17 UNL     1       7.233   1.547  -1.266  1.00  0.00           H  
HETATM   79  H18 UNL     1       8.456  -1.071  -0.031  1.00  0.00           H  
HETATM   80  H19 UNL     1       7.134  -0.141   0.647  1.00  0.00           H  
HETATM   81  H20 UNL     1       4.882   0.557  -4.085  1.00  0.00           H  
HETATM   82  H21 UNL     1       6.396   1.083  -3.368  1.00  0.00           H  
HETATM   83  H22 UNL     1       4.514   2.549  -2.825  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.940   1.708  -1.228  1.00  0.00           H  
HETATM   85  H24 UNL     1       2.980   0.202  -2.656  1.00  0.00           H  
HETATM   86  H25 UNL     1       0.812   0.314  -0.869  1.00  0.00           H  
HETATM   87  H26 UNL     1       0.405   1.160  -2.396  1.00  0.00           H  
HETATM   88  H27 UNL     1       0.370   2.320   0.455  1.00  0.00           H  
HETATM   89  H28 UNL     1       0.036   3.292  -1.011  1.00  0.00           H  
HETATM   90  H29 UNL     1      -1.736   0.959  -0.915  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.992   2.187   1.457  1.00  0.00           H  
HETATM   92  H31 UNL     1      -4.597   1.103  -1.010  1.00  0.00           H  
HETATM   93  H32 UNL     1      -3.864   2.625  -2.136  1.00  0.00           H  
HETATM   94  H33 UNL     1      -5.230   3.741  -2.280  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.645   4.427  -1.839  1.00  0.00           H  
HETATM   96  H35 UNL     1      -4.276   4.331   1.620  1.00  0.00           H  
HETATM   97  H36 UNL     1      -5.375   5.208   0.452  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.599   5.231   0.140  1.00  0.00           H  
HETATM   99  H38 UNL     1      -6.340   2.099  -0.780  1.00  0.00           H  
HETATM  100  H39 UNL     1      -6.352   2.809   0.932  1.00  0.00           H  
HETATM  101  H40 UNL     1      -8.133   2.325  -2.400  1.00  0.00           H  
HETATM  102  H41 UNL     1     -10.092   1.412   3.297  1.00  0.00           H  
HETATM  103  H42 UNL     1     -10.031  -0.615  -0.029  1.00  0.00           H  
HETATM  104  H43 UNL     1      -8.933  -0.940   1.329  1.00  0.00           H  
HETATM  105  H44 UNL     1      -7.996  -1.128  -1.593  1.00  0.00           H  
HETATM  106  H45 UNL     1      -6.204  -2.256  -1.856  1.00  0.00           H  
HETATM  107  H46 UNL     1      -4.069  -4.213  -1.756  1.00  0.00           H  
HETATM  108  H47 UNL     1      -0.869  -4.247   2.410  1.00  0.00           H  
HETATM  109  H48 UNL     1      -0.197  -2.604   2.337  1.00  0.00           H  
HETATM  110  H49 UNL     1      -4.480  -0.621   3.704  1.00  0.00           H  
HETATM  111  H50 UNL     1      -7.018  -4.108   0.464  1.00  0.00           H  
HETATM  112  H51 UNL     1      -7.269  -4.073  -2.410  1.00  0.00           H  
HETATM  113  H52 UNL     1      -9.143  -3.114   0.386  1.00  0.00           H  
HETATM  114  H53 UNL     1     -12.295  -2.081  -0.606  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.683  -4.842   0.320  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85
CONECT   18   19   19   20
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   90
CONECT   23   24   24   25
CONECT   25   26   27   91
CONECT   26   92
CONECT   27   28   29   30
CONECT   28   93   94   95
CONECT   29   96   97   98
CONECT   30   31   99  100
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  101
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  102
CONECT   39   40
CONECT   40   41  103  104
CONECT   41   42   56  105
CONECT   42   43
CONECT   43   44   54  106
CONECT   44   45   53
CONECT   45   46   46  107
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  108  109
CONECT   50   51   51
CONECT   51   52  110
CONECT   52   53   53
CONECT   54   55   56  111
CONECT   55  112
CONECT   56   57  113
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  114
CONECT   61  115
END

HMDB0003952
     RDKit          3D
cis,cis-3,6-Dodecadienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   14.7393    0.0151    4.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -0.6416    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373   -1.0772    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7070   -1.7524    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -0.8376    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    0.3617    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831    0.7499   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105    0.0378   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865    0.9615   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    0.7553   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903   -0.4301   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.2600   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -2.3543   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.9812   -2.4176 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.6457   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.5953   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    1.0881   -2.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.7944   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    2.8901   -0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    1.3119   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    2.2594   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.8409   -0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    2.6677    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    3.7404    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    2.2680    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.0667   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    3.3380   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    3.5470   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    4.6360    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.9689   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815    4.0469   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331    3.7147   -0.6275 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2436    4.8716   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.3715   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    3.3808    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3881    1.8057    1.1758 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8640    1.6974    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377    1.4083    2.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4656    0.7225    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9875   -0.5511    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0817   -1.4457   -0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7961   -1.4966   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -2.5186   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9194   -2.8521   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -3.6616   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -3.7232   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -2.9513    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.6656    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -3.2125    2.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.8378    3.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.2887    2.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -1.5760    1.8923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -2.4043    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -3.6345   -0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1058   -4.5463   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5268   -2.8806   -0.5159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2766   -3.1127   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8294   -3.6503   -1.3143 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.3107   -4.7419   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9067   -2.3357   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9317   -4.1927    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6008    1.1237    4.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206   -0.2151    3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   -0.3642    5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591    0.0883    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1967   -1.4702    4.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7059   -1.7854    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -0.1822    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -2.6687    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0638   -1.9586    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.5334    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328   -1.3858    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6892    1.0035    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568    1.6595   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7435   -0.1063   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -0.9630   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001    1.8895   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.5472   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558   -1.0712   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.1410    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.5570   -4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    1.0831   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    2.5486   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.7079   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.2016   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.3145   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.1598   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    2.3195    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    3.2917   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    0.9592   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    2.1875    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    1.1035   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    2.6249   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    3.7411   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    4.4269   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    4.3309    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    5.2082    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    5.2313    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    2.0991   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    2.8088    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330    2.3246   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0925    1.4122    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0311   -0.6150   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332   -0.9399    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9957   -1.1283   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -2.2564   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -4.2131   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -4.2465    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -2.6042    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.6206    3.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -4.1079    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -4.0729   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1431   -3.1138    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2949   -2.0812   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6834   -4.8422    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 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
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 25 91  1  0
 26 92  1  0
 28 93  1  0
 28 94  1  0
 28 95  1  0
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 34101  1  0
 38102  1  0
 40103  1  0
 40104  1  0
 41105  1  6
 43106  1  6
 45107  1  0
 49108  1  0
 49109  1  0
 51110  1  0
 54111  1  1
 55112  1  0
 56113  1  1
 60114  1  0
 61115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
cis,cis-3,6-Dodecadienoyl-coenzyme A	HMDB
cis,cis-Dodeca-3,6-dienoyl-CoA	HMDB
cis,cis-Dodeca-3,6-dienoyl-coenzyme A	HMDB
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)-N-[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
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)-N-[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
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)-N-[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₃₃H₅₄N₇O₁₇P₃S

Average Molecular Weight

945.805

Monoisotopic Molecular Weight

945.250973563

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]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,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]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

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

InChI Identifier

InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28?,32-/m1/s1

InChI Key

KEPSPLQXVPROMK-GXFXHJQUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-0.515	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	1.51	ALOGPS
logP	-3	ChemAxon
logS	-2.7	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	28	ChemAxon
Refractivity	220.48 m³·mol⁻¹	ChemAxon
Polarizability	88.18 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]+	221.687	30932474
DeepCCS	[M-H]-	220.034	30932474
DeepCCS	[M-2H]-	254.48	30932474
DeepCCS	[M+Na]+	228.042	30932474
AllCCS	[M+H]+	279.8	32859911
AllCCS	[M+H-H2O]+	280.4	32859911
AllCCS	[M+NH4]+	279.3	32859911
AllCCS	[M+Na]+	279.1	32859911
AllCCS	[M-H]-	281.8	32859911
AllCCS	[M+Na-2H]-	287.4	32859911
AllCCS	[M+HCOO]-	293.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.43 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	366.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2330.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	145.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	137.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	492.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	554.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	861.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	974.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	575.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	866.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	384.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	167.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101102-5967bc023865cb25d39f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 20V, Positive-QTOF	splash10-000i-0921300000-acb590c6fe1a496d70e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-cc31b3dc68b87124a823	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 10V, Negative-QTOF	splash10-0059-2922031304-4c5d7035a578838ce1f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 20V, Negative-QTOF	splash10-003r-3901110000-526b431012e72bddbe75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-ddd082fbdd4d0327dd88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000009-9443e91378915a9f9312	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 20V, Negative-QTOF	splash10-002f-3200302409-57afc988d5c7f9f2aa05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 40V, Negative-QTOF	splash10-017r-2101301903-b6bf9497f7c5833e3c62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 10V, Positive-QTOF	splash10-0002-0000000019-47a46bb516faa67e83d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 20V, Positive-QTOF	splash10-000i-2900000355-513ff9ab4a1f86b0e8d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis,cis-3,6-Dodecadienoyl-CoA 40V, Positive-QTOF	splash10-000i-0102900000-201e30106b6086a41b41	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023271

KNApSAcK ID

Not Available

Chemspider ID

4444337

KEGG Compound ID

C05280

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280771

PDB ID

Not Available

ChEBI ID

28002

Food Biomarker Ontology

Not Available

VMH ID

C05280

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

Reactions

cis,cis-3,6-Dodecadienoyl-CoA → trans,cis-Lauro-2,6-dienoyl-CoA	details

Enzyme Details

2. Enoyl-CoA delta isomerase 1, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Able to isomerize both 3-cis and 3-trans double bonds into the 2-trans form in a range of enoyl-CoA species.
Gene Name:: ECI1
Uniprot ID:: P42126
Molecular weight:: 30895.4

Reactions

cis,cis-3,6-Dodecadienoyl-CoA → trans,cis-Lauro-2,6-dienoyl-CoA	details

Enzyme Details

3. Enoyl-CoA delta isomerase 2, mitochondrial

General function:: Involved in acyl-CoA binding
Specific function:: Able to isomerize both 3-cis and 3-trans double bonds into the 2-trans form in a range of enoyl-CoA species. Has a preference for 3-trans substrates (By similarity).
Gene Name:: ECI2
Uniprot ID:: O75521
Molecular weight:: 40182.735

Reactions

cis,cis-3,6-Dodecadienoyl-CoA → trans,cis-Lauro-2,6-dienoyl-CoA	details

Showing metabocard for cis,cis-3,6-Dodecadienoyl-CoA (HMDB0003952)

MOL for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

3D MOL for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

3D SDF for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

3D-SDF for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

PDB for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

3D PDB for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

SMILES for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

INCHI for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

Structure for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

3D Structure for HMDB0003952 (cis,cis-3,6-Dodecadienoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions