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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:54:01 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062630

Secondary Accession Numbers

HMDB62630

Metabolite Identification

Common Name

(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA

Description

(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA, also known as (2t,6C)-dodecadienoyl-coenzyme A or trans,cis-2,6-laurodienoyl-coenzyme A, belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Thus, (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA is considered to be a fatty ester lipid molecule (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231705542D          

 70 72  0  0  1  0            999 V2000
    8.9260   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -4.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3563   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0707   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2141   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9286   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6431   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0720   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8970   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2470   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.0974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6115   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9615   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5010    0.1401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0885    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9299    1.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9731    0.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0161    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8231    2.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6470    2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1587    3.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7462    4.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2982    4.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0519    4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8056    4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918    5.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4730    4.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6331    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2356    2.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5313    1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6836    1.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5121    2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551    0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2420    0.0956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6900    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7941   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6289   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 51 60  1  0  0  0  0
 54 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  6  0  0  0
 61 64  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
M  END

HMDB0062630
     RDKit          3D
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5660    0.5576   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8821    0.7315   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5739   -0.4834   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980   -0.5102   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9977   -0.4342    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    0.7722    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8940    0.8035    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0505   -0.3958    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -0.4089    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    0.8149    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.6466    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    1.7758    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    2.9456    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    1.5152    1.7027 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.1972    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -0.6811    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -2.0518   -0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -2.4626   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -3.8608   -0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.5539   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.9653   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.0582   -1.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -0.9934   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.8209   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.0487   -1.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2658    0.5840   -2.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    1.0610   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.8113   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.4805    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.0454   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.4347   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    2.5484   -0.3715 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3970    3.9283   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    2.5124    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    2.1976   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.5454   -1.8023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1652   -0.2089   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.1862   -3.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    0.1112   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447   -0.8469   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7534   -1.2601   -1.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6539   -1.8178   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -1.8341    0.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8794   -1.7293    1.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2245   -2.6744    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -2.2374    4.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613   -0.9615    4.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2021   -0.0454    4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -0.4187    6.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    1.1461    4.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6737    1.4159    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0213    0.5299    2.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4731   -0.6804    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073   -0.7240   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8686   -1.1837   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -0.1327   -1.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4685    0.0653   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3878    1.6974   -2.7656 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.5525    2.4861   -2.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9817    2.4123   -2.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4616    1.8532   -4.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2029    1.5497   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7622   -0.1841   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5007    0.2942   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5260    1.6357   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    0.8815   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -1.4218   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4993   -0.6013   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7136    0.3561    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6255   -1.4620    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4253   -1.3958    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.4099    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7759    1.7340    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106    1.7858    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -1.3518    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3663   -0.3530   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7390   -0.2959    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996   -1.3177    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941    1.8086    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -0.3716    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -0.3857    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.8909    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.0309   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.6110   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -4.3489   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.5194   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -1.6090    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.8069   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -3.0294   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -2.5288    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.5021   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.0157   -3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.1942   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    2.7531    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    2.1334   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.4607    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.2655    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.2295    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    2.8157    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    2.4234   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411    1.5604    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083    0.4347   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6390   -0.3932   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133   -1.7389   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1971   -2.0178   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4556   -2.7923    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5949   -3.6444    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5130   -0.3589    7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2250   -0.7669    6.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2970    2.4197    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9458    0.0301    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6886   -1.9624   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2723    0.7976   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1766    2.7831   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8787    2.7282   -4.6782 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  1  0
 10 11  2  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  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  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
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 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
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 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
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  2 66  1  0
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  3 68  1  0
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  5 71  1  0
  5 72  1  0
  6 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
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  9 78  1  0
 10 79  1  0
 11 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 24 90  1  0
 25 91  1  6
 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  1
 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


  Mrv1652303231705542D          

 70 72  0  0  1  0            999 V2000
    8.9260   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984   -3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -4.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3563   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0707   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2141   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9286   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6431   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0720   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8970   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2470   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7865   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5010    0.1401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0885    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9299    1.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9731    0.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0161    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8231    2.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6470    2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1587    3.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7462    4.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2982    4.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0519    4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8056    4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918    5.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4730    4.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6331    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2356    2.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5313    1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6836    1.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5121    2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551    0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2420    0.0956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6900    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7941   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6289   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 51 60  1  0  0  0  0
 54 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  6  0  0  0
 61 64  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062630

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])CC\C([H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <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/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
BNPQDIKRZDRREL-GQUYLXGASA-N

> <FORMULA>
C33H54N7O17P3S

> <MOLECULAR_WEIGHT>
945.81

> <EXACT_MASS>
945.250975475

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.86867392597492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,6Z)-dodeca-2,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-1.048510526914749

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862691027917

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191405760532522

> <JCHEM_PKA_STRONGEST_BASIC>
6.418199443413652

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
221.49720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,6Z)-dodeca-2,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062630
     RDKit          3D
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5660    0.5576   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8821    0.7315   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5739   -0.4834   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980   -0.5102   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9977   -0.4342    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    0.7722    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8940    0.8035    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0505   -0.3958    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -0.4089    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    0.8149    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.6466    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    1.7758    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
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HETATM    8  C   UNK     0      19.329  -8.208   0.000  0.00  0.00           C+0
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HETATM   65  H   UNK     0      45.756   4.222   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0      46.396   1.209   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      45.252   0.178   0.000  0.00  0.00           P+0
HETATM   68  O   UNK     0      44.221   1.323   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      46.282  -0.966   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      44.107  -0.852   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   64                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51   61                                             
CONECT   50   49                                                            
CONECT   51   49   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   51   54                                                  
CONECT   61   49   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   46   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

COMPND    HMDB0062630
HETATM    1  C1  UNL     1      13.566   0.558  -3.508  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.882   0.732  -2.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.574  -0.483  -1.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.998  -0.510  -0.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.998  -0.434   1.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.200   0.772   1.007  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.894   0.803   0.939  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.050  -0.396   0.857  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.111  -0.409   2.068  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.281   0.815   1.996  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.947   0.647   1.910  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.042   1.776   1.834  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.493   2.946   1.860  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.298   1.515   1.703  1.00  0.00           S  
HETATM   15  C13 UNL     1       4.865  -0.197   1.428  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.249  -0.681   0.034  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.866  -2.052  -0.050  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.701  -2.463  -0.273  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.512  -3.861  -0.319  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.557  -1.554  -0.482  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.800  -1.965  -1.738  1.00  0.00           C  
HETATM   22  N2  UNL     1       0.697  -1.058  -1.909  1.00  0.00           N  
HETATM   23  C18 UNL     1      -0.293  -0.993  -1.097  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.327  -1.821  -0.000  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.421  -0.049  -1.291  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.266   0.584  -2.536  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.355   1.061  -0.251  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.050   1.811  -0.401  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.354   0.480   1.164  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.483   2.045  -0.382  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.727   1.435  -0.227  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.986   2.548  -0.372  1.00  0.00           P  
HETATM   33  O6  UNL     1      -4.397   3.928  -0.562  1.00  0.00           O  
HETATM   34  O7  UNL     1      -5.843   2.512   1.089  1.00  0.00           O  
HETATM   35  O8  UNL     1      -6.000   2.198  -1.679  1.00  0.00           O  
HETATM   36  P2  UNL     1      -6.308   0.545  -1.802  1.00  0.00           P  
HETATM   37  O9  UNL     1      -5.165  -0.209  -1.190  1.00  0.00           O  
HETATM   38  O10 UNL     1      -6.437   0.186  -3.468  1.00  0.00           O  
HETATM   39  O11 UNL     1      -7.785   0.111  -1.106  1.00  0.00           O  
HETATM   40  C24 UNL     1      -8.445  -0.847  -1.875  1.00  0.00           C  
HETATM   41  C25 UNL     1      -9.753  -1.260  -1.295  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.654  -1.818  -0.024  1.00  0.00           O  
HETATM   43  C26 UNL     1     -10.938  -1.834   0.503  1.00  0.00           C  
HETATM   44  N3  UNL     1     -10.879  -1.729   1.948  1.00  0.00           N  
HETATM   45  C27 UNL     1     -11.224  -2.674   2.833  1.00  0.00           C  
HETATM   46  N4  UNL     1     -11.042  -2.237   4.090  1.00  0.00           N  
HETATM   47  C28 UNL     1     -10.561  -0.962   4.028  1.00  0.00           C  
HETATM   48  C29 UNL     1     -10.202  -0.045   4.997  1.00  0.00           C  
HETATM   49  N5  UNL     1     -10.325  -0.419   6.360  1.00  0.00           N  
HETATM   50  N6  UNL     1      -9.758   1.146   4.566  1.00  0.00           N  
HETATM   51  C30 UNL     1      -9.674   1.416   3.231  1.00  0.00           C  
HETATM   52  N7  UNL     1     -10.021   0.530   2.286  1.00  0.00           N  
HETATM   53  C31 UNL     1     -10.473  -0.680   2.682  1.00  0.00           C  
HETATM   54  C32 UNL     1     -11.707  -0.724  -0.131  1.00  0.00           C  
HETATM   55  O13 UNL     1     -12.869  -1.184  -0.747  1.00  0.00           O  
HETATM   56  C33 UNL     1     -10.740  -0.133  -1.166  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.469   0.065  -2.329  1.00  0.00           O  
HETATM   58  P3  UNL     1     -11.388   1.697  -2.766  1.00  0.00           P  
HETATM   59  O15 UNL     1     -12.553   2.486  -2.189  1.00  0.00           O  
HETATM   60  O16 UNL     1      -9.982   2.412  -2.140  1.00  0.00           O  
HETATM   61  O17 UNL     1     -11.462   1.853  -4.447  1.00  0.00           O  
HETATM   62  H1  UNL     1      13.203   1.550  -3.847  1.00  0.00           H  
HETATM   63  H2  UNL     1      12.762  -0.184  -3.606  1.00  0.00           H  
HETATM   64  H3  UNL     1      14.501   0.294  -4.018  1.00  0.00           H  
HETATM   65  H4  UNL     1      14.526   1.636  -1.962  1.00  0.00           H  
HETATM   66  H5  UNL     1      12.899   0.881  -1.554  1.00  0.00           H  
HETATM   67  H6  UNL     1      13.991  -1.422  -1.775  1.00  0.00           H  
HETATM   68  H7  UNL     1      15.499  -0.601  -2.149  1.00  0.00           H  
HETATM   69  H8  UNL     1      15.714   0.356   0.086  1.00  0.00           H  
HETATM   70  H9  UNL     1      15.626  -1.462   0.063  1.00  0.00           H  
HETATM   71  H10 UNL     1      13.425  -1.396   0.984  1.00  0.00           H  
HETATM   72  H11 UNL     1      14.592  -0.410   1.985  1.00  0.00           H  
HETATM   73  H12 UNL     1      13.776   1.734   1.067  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.411   1.786   0.942  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.551  -1.352   0.852  1.00  0.00           H  
HETATM   76  H15 UNL     1      10.366  -0.353  -0.037  1.00  0.00           H  
HETATM   77  H16 UNL     1      10.739  -0.296   2.999  1.00  0.00           H  
HETATM   78  H17 UNL     1       9.500  -1.318   2.121  1.00  0.00           H  
HETATM   79  H18 UNL     1       9.694   1.809   2.013  1.00  0.00           H  
HETATM   80  H19 UNL     1       7.564  -0.372   1.909  1.00  0.00           H  
HETATM   81  H20 UNL     1       3.799  -0.386   1.581  1.00  0.00           H  
HETATM   82  H21 UNL     1       5.396  -0.891   2.124  1.00  0.00           H  
HETATM   83  H22 UNL     1       4.778  -0.031  -0.761  1.00  0.00           H  
HETATM   84  H23 UNL     1       6.357  -0.611  -0.064  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.894  -4.349  -1.117  1.00  0.00           H  
HETATM   86  H25 UNL     1       2.884  -0.519  -0.580  1.00  0.00           H  
HETATM   87  H26 UNL     1       1.919  -1.609   0.435  1.00  0.00           H  
HETATM   88  H27 UNL     1       2.505  -1.807  -2.582  1.00  0.00           H  
HETATM   89  H28 UNL     1       1.497  -3.029  -1.722  1.00  0.00           H  
HETATM   90  H29 UNL     1      -1.020  -2.529   0.183  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.411  -0.502  -1.258  1.00  0.00           H  
HETATM   92  H31 UNL     1      -1.757   0.016  -3.193  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.821   1.194  -0.100  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.146   2.753   0.186  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.025   2.133  -1.479  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.924  -0.461   1.227  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.298   0.266   1.494  1.00  0.00           H  
HETATM   98  H37 UNL     1      -1.743   1.230   1.891  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.371   2.816   0.383  1.00  0.00           H  
HETATM  100  H39 UNL     1      -2.463   2.423  -1.429  1.00  0.00           H  
HETATM  101  H40 UNL     1      -6.041   1.560   1.343  1.00  0.00           H  
HETATM  102  H41 UNL     1      -5.608   0.435  -3.950  1.00  0.00           H  
HETATM  103  H42 UNL     1      -8.639  -0.393  -2.873  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.813  -1.739  -2.058  1.00  0.00           H  
HETATM  105  H44 UNL     1     -10.197  -2.018  -1.978  1.00  0.00           H  
HETATM  106  H45 UNL     1     -11.456  -2.792   0.239  1.00  0.00           H  
HETATM  107  H46 UNL     1     -11.595  -3.644   2.520  1.00  0.00           H  
HETATM  108  H47 UNL     1      -9.513  -0.359   7.014  1.00  0.00           H  
HETATM  109  H48 UNL     1     -11.225  -0.767   6.767  1.00  0.00           H  
HETATM  110  H49 UNL     1      -9.297   2.420   2.994  1.00  0.00           H  
HETATM  111  H50 UNL     1     -11.946   0.030   0.647  1.00  0.00           H  
HETATM  112  H51 UNL     1     -12.689  -1.962  -1.303  1.00  0.00           H  
HETATM  113  H52 UNL     1     -10.272   0.798  -0.793  1.00  0.00           H  
HETATM  114  H53 UNL     1     -10.177   2.783  -1.235  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.879   2.728  -4.678  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   77   78
CONECT   10   11   11   79
CONECT   11   12   80
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   90
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

HMDB0062630
     RDKit          3D
(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
115117  0  0  0  0  0  0  0  0999 V2000
   13.5660    0.5576   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8821    0.7315   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5739   -0.4834   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980   -0.5102   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9977   -0.4342    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    0.7722    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8940    0.8035    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0505   -0.3958    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -0.4089    2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    0.8149    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    0.6466    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    1.7758    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    2.9456    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    1.5152    1.7027 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.1972    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -0.6811    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -2.0518   -0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -2.4626   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -3.8608   -0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.5539   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.9653   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.0582   -1.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -0.9934   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.8209   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.0487   -1.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2658    0.5840   -2.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    1.0610   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.8113   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.4805    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.0454   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.4347   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    2.5484   -0.3715 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3970    3.9283   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    2.5124    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    2.1976   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.5454   -1.8023 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1652   -0.2089   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.1862   -3.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    0.1112   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447   -0.8469   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7534   -1.2601   -1.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6539   -1.8178   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -1.8341    0.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8794   -1.7293    1.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2245   -2.6744    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425   -2.2374    4.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613   -0.9615    4.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2021   -0.0454    4.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -0.4187    6.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    1.1461    4.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6737    1.4159    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0213    0.5299    2.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4731   -0.6804    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073   -0.7240   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8686   -1.1837   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -0.1327   -1.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4685    0.0653   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3878    1.6974   -2.7656 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.5525    2.4861   -2.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9817    2.4123   -2.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4616    1.8532   -4.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5007    0.2942   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4993   -0.6013   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6941    1.8086    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -0.3716    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -0.3857    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8133   -1.7389   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5949   -3.6444    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5130   -0.3589    7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2250   -0.7669    6.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2970    2.4197    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9458    0.0301    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6886   -1.9624   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8787    2.7282   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2-trans,6-cis)-Dodeca-2,6-dienoyl-coenzyme A	ChEBI
(2t,6C)-Dodecadienoyl-coenzyme A	ChEBI
(2t,6C)-Lauro-2,6-dienoyl-coenzyme A	ChEBI
trans,cis-2,6-Laurodienoyl-coenzyme A	ChEBI
trans,cis-Lauro-2,6-dienoyl-CoA	ChEBI
trans,cis-Lauro-2,6-dienoyl-coenzyme A	ChEBI

Chemical Formula

C₃₃H₅₄N₇O₁₇P₃S

Average Molecular Weight

945.81

Monoisotopic Molecular Weight

945.250975475

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,6Z)-dodeca-2,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,6Z)-dodeca-2,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])CC\C([H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

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/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1

InChI Key

BNPQDIKRZDRREL-GQUYLXGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-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

unsaturated fatty acyl-CoA (CHEBI:28387 )
medium-chain fatty acyl-CoA (CHEBI:28387 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.73 g/l	ALOGPS
LogP	1.50	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	-1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	221.5 m³·mol⁻¹	ChemAxon
Polarizability	89.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	285.617	30932474
DeepCCS	[M+Na]+	260.331	30932474
AllCCS	[M+H]+	279.7	32859911
AllCCS	[M+H-H2O]+	280.3	32859911
AllCCS	[M+NH4]+	279.2	32859911
AllCCS	[M+Na]+	279.0	32859911
AllCCS	[M-H]-	281.0	32859911
AllCCS	[M+Na-2H]-	286.7	32859911
AllCCS	[M+HCOO]-	293.0	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 - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 10V, Positive-QTOF	splash10-002r-1945000202-8466115fa2e5f98ef8c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 20V, Positive-QTOF	splash10-000i-1953200000-b6883accda7aa31d5da8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 40V, Positive-QTOF	splash10-000i-1921000000-c60a9e381cb592170dc6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 10V, Negative-QTOF	splash10-0059-2911032304-b77eab8cb09711d56d9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 20V, Negative-QTOF	splash10-003r-2900110000-33fc0132461728dc7734	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-ec1016a6c448ff441f59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 10V, Positive-QTOF	splash10-0002-0000000129-496208ef1172b17c91ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 20V, Positive-QTOF	splash10-06ul-0100100395-b3e6c64b8b8bb3fda0ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 40V, Positive-QTOF	splash10-000i-0102900000-4536d36a3005ef28c43b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000009-a8e821d599e76888b0f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 20V, Negative-QTOF	splash10-002f-2010203319-3de4e3cc0458ae7842cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA 40V, Negative-QTOF	splash10-00p0-5101514932-46d33eed743365db8ca7	2021-09-23	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

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05279

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966194

PDB ID

Not Available

ChEBI ID

28387

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA (HMDB0062630)

MOL for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

3D MOL for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

3D SDF for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

3D-SDF for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

PDB for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

3D PDB for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

SMILES for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

INCHI for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

Structure for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

3D Structure for HMDB0062630 ((2-trans,6-cis)-dodeca-2,6-dienoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra