MiMeDB: Showing metabocard for (2E)-Octadecenoyl-CoA (MMDBc0054039)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:47:47 UTC

Update Date

2024-04-30 20:51:00 UTC

Metabolite ID

MMDBc0054039

Metabolite Identification

Common Name

(2E)-Octadecenoyl-CoA

Description

(2E)-octadecenoyl-CoA is also known as trans-2-octadecenoyl-CoA or trans-Octadec-2-enoyl-coenzyme A. Trans-2-octadecenoyl-CoA is considered to be practically insoluble (in water) and acidic. Trans-2-octadecenoyl-CoA is a fatty ester lipid molecule. Trans-2-octadecenoyl-CoA may be a unique E.coli metabolite.

Structure

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

                  
  Mrv1652308111922572D          

 67 69  0  0  1  0            999 V2000
   15.7666  -19.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0992  -18.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -19.8290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4316  -19.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6866  -19.8290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9965  -20.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632  -23.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059  -23.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5914  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772  -23.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343  -21.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5914  -22.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343  -21.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056  -21.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198  -20.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487  -19.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219  -18.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343  -19.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471  -18.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198  -19.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9055  -19.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632  -19.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135  -19.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0634  -19.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885  -18.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885  -20.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383  -18.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383  -20.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885  -19.3730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383  -19.3730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6467  -18.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014  -20.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766  -21.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0265  -21.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014  -21.3218    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2014  -22.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511  -18.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1644  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8865  -18.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8788  -18.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1644  -20.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7073  -18.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933  -19.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8788  -20.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933  -20.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3077  -18.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779  -23.0854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926  -23.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926  -24.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6214  -23.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9070  -23.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0502  -23.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4792  -23.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1934  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9079  -23.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6225  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0516  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3372  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4803  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7660  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9090  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1947  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 51 53  1  0  0  0  0
 49 52  1  0  0  0  0
 52 51  2  0  0  0  0
 61 60  1  0  0  0  0
 59 61  1  0  0  0  0
 63 62  1  0  0  0  0
 60 63  1  0  0  0  0
 65 64  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 65  1  0  0  0  0
M  END

HMDB0062633
     RDKit          3D
Trans-2-octadecenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   19.7201    1.2290    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9425    0.2717    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5274    0.0992    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7640    1.4085    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3705    1.0261    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255    2.2471   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    1.8543   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415    1.2825   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9849    0.9899   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    0.0800   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2122    0.4919   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.5493   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -0.8036   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.3720   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    0.0879   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -0.8484   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -1.5021   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.4298   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -2.6258   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -3.2695   -0.0407 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -2.5634    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.2155    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.2371    2.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.5796    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -1.9264    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.5366    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -2.0376    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.0617    1.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -2.5126    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.8788    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.6058    1.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8003   -3.2724    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -1.3103    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -1.6304    2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.6652    3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.3301    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    0.8518    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    1.9801    0.1075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9710    1.3547   -1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    3.2545    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077    2.5459   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0420    1.3868   -0.7361 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7058   -0.0262   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048    1.4592   -2.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6637    1.6241   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7691    1.6391    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1791    1.8172    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8129    2.9548    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0100    2.6267    0.5074 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7852    2.5305   -0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1396    3.4739   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0720    3.1316   -2.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6787    1.9445   -3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8849    1.1616   -4.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4242    1.5440   -5.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5499    0.0067   -3.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9864   -0.3556   -2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7657    0.4408   -1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1205    1.5869   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4089    1.3502    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7767    1.6211    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0677    0.6303    1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1647   -0.2556    2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9064   -1.8241    1.7457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.5953   -2.4072    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1315   -2.8408    2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9064   -1.8872    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4784    0.9919   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4936    2.2845    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855    0.9952    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9606    0.7326    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277   -0.7160    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0169   -0.6002    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5879   -0.3953   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6489    1.7825    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852    2.1270   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5437    0.5982   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9562    0.2245    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428    2.7819    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8948    2.9901   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4139    2.6799   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8414    0.9740    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    2.0566   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    0.3697   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    1.9848   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    0.6030   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831   -0.9298   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   -0.2211   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    0.5999    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    1.4752   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117   -1.4873   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485   -0.0962    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -1.2160   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62133  1  6
 66134  1  0
 67135  1  0
M  END

                  
  Mrv1652308111922572D          

 67 69  0  0  1  0            999 V2000
   15.7666  -19.0444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0992  -18.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -19.8290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4316  -19.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6866  -19.8290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9965  -20.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2014  -20.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5933  -19.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6225  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0516  -23.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4803  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1947  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234  -23.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
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 31 29  1  0  0  0  0
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 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
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 47 44  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 51 53  1  0  0  0  0
 49 52  1  0  0  0  0
 52 51  2  0  0  0  0
 61 60  1  0  0  0  0
 59 61  1  0  0  0  0
 63 62  1  0  0  0  0
 60 63  1  0  0  0  0
 65 64  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054039

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
NBCCUIHOHUKBMK-ZDDAFBBHSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
105.17717263799202

> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.7186035318520432

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.9432

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-octadec-2-enoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062633
     RDKit          3D
Trans-2-octadecenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   19.7201    1.2290    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-AUG-19         0                                  
HETATM    1  C   UNK     0      29.431 -35.550   0.000  0.00  0.00           C+0
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HETATM   28  O   UNK     0      22.845 -34.622   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.845 -37.703   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      19.765 -36.163   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      22.845 -36.163   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      25.474 -35.074   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.509 -38.260   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.970 -39.801   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.050 -39.801   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      26.509 -39.801   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      26.509 -41.340   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      30.895 -35.074   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      32.040 -36.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.522 -33.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.374 -35.334   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      32.040 -37.644   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      33.054 -33.828   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      34.707 -36.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.374 -38.414   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      34.707 -37.644   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      36.041 -35.334   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      19.559 -43.093   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      20.893 -43.863   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.893 -45.403   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.560 -43.863   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.226 -43.092   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.893 -43.093   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.227 -43.863   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.561 -43.093   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.894 -43.863   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.228 -43.093   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.561 -43.863   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.895 -43.093   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      35.563 -43.093   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.229 -43.863   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.230 -43.093   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.897 -43.863   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      40.897 -43.093   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      39.563 -43.863   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.230 -43.863   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      43.564 -43.093   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49                                                            
CONECT   51   53   52                                                       
CONECT   52   49   51                                                       
CONECT   53   54   51                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   61                                                       
CONECT   60   61   63                                                       
CONECT   61   60   59                                                       
CONECT   62   63   65                                                       
CONECT   63   62   60                                                       
CONECT   64   65   66                                                       
CONECT   65   64   62                                                       
CONECT   66   64   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0062633
HETATM    1  C1  UNL     1      19.720   1.229   0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.943   0.272   1.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.527   0.099   0.659  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.764   1.409   0.617  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.371   1.026   0.061  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.525   2.247  -0.016  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.117   1.854  -0.524  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.241   1.282  -1.881  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.985   0.990  -2.580  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.953   0.080  -2.082  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.212   0.492  -0.872  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.165  -0.549  -0.466  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.127  -0.804  -1.503  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.282   0.372  -1.868  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.274   0.088  -2.908  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.207  -0.848  -2.648  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.864  -1.502  -1.580  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.719  -2.430  -1.550  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.019  -2.626  -2.583  1.00  0.00           O  
HETATM   20  S1  UNL     1       3.333  -3.270  -0.041  1.00  0.00           S  
HETATM   21  C19 UNL     1       4.212  -2.563   1.346  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.689  -1.215   1.720  1.00  0.00           C  
HETATM   23  N1  UNL     1       2.341  -1.237   2.170  1.00  0.00           N  
HETATM   24  C21 UNL     1       1.159  -1.580   1.511  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.122  -1.926   0.327  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.144  -1.537   2.258  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.218  -2.038   1.334  1.00  0.00           C  
HETATM   28  N2  UNL     1      -2.533  -2.062   1.977  1.00  0.00           N  
HETATM   29  C24 UNL     1      -3.638  -2.513   1.240  1.00  0.00           C  
HETATM   30  O3  UNL     1      -3.412  -2.879   0.022  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.001  -2.606   1.733  1.00  0.00           C  
HETATM   32  O4  UNL     1      -5.800  -3.272   0.765  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.669  -1.310   2.120  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.108  -1.630   2.579  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.990  -0.665   3.311  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.708  -0.330   0.986  1.00  0.00           C  
HETATM   37  O5  UNL     1      -6.336   0.852   1.325  1.00  0.00           O  
HETATM   38  P1  UNL     1      -6.428   1.980   0.108  1.00  0.00           P  
HETATM   39  O6  UNL     1      -5.971   1.355  -1.197  1.00  0.00           O  
HETATM   40  O7  UNL     1      -5.373   3.254   0.458  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.008   2.546  -0.133  1.00  0.00           O  
HETATM   42  P2  UNL     1      -9.042   1.387  -0.736  1.00  0.00           P  
HETATM   43  O9  UNL     1      -8.706  -0.026  -0.253  1.00  0.00           O  
HETATM   44  O10 UNL     1      -9.005   1.459  -2.435  1.00  0.00           O  
HETATM   45  O11 UNL     1     -10.664   1.624  -0.273  1.00  0.00           O  
HETATM   46  C30 UNL     1     -10.769   1.639   1.094  1.00  0.00           C  
HETATM   47  C31 UNL     1     -12.179   1.817   1.541  1.00  0.00           C  
HETATM   48  O12 UNL     1     -12.813   2.955   1.132  1.00  0.00           O  
HETATM   49  C32 UNL     1     -14.010   2.627   0.507  1.00  0.00           C  
HETATM   50  N3  UNL     1     -13.785   2.531  -0.907  1.00  0.00           N  
HETATM   51  C33 UNL     1     -13.140   3.474  -1.612  1.00  0.00           C  
HETATM   52  N4  UNL     1     -13.072   3.132  -2.901  1.00  0.00           N  
HETATM   53  C34 UNL     1     -13.679   1.945  -3.068  1.00  0.00           C  
HETATM   54  C35 UNL     1     -13.885   1.162  -4.178  1.00  0.00           C  
HETATM   55  N5  UNL     1     -13.424   1.544  -5.465  1.00  0.00           N  
HETATM   56  N6  UNL     1     -14.550   0.007  -3.973  1.00  0.00           N  
HETATM   57  C36 UNL     1     -14.986  -0.356  -2.742  1.00  0.00           C  
HETATM   58  N7  UNL     1     -14.766   0.441  -1.666  1.00  0.00           N  
HETATM   59  C37 UNL     1     -14.120   1.587  -1.793  1.00  0.00           C  
HETATM   60  C38 UNL     1     -14.409   1.350   1.149  1.00  0.00           C  
HETATM   61  O13 UNL     1     -14.777   1.621   2.482  1.00  0.00           O  
HETATM   62  C39 UNL     1     -13.068   0.630   1.246  1.00  0.00           C  
HETATM   63  O14 UNL     1     -13.165  -0.256   2.291  1.00  0.00           O  
HETATM   64  P3  UNL     1     -12.906  -1.824   1.746  1.00  0.00           P  
HETATM   65  O15 UNL     1     -11.595  -2.407   2.222  1.00  0.00           O  
HETATM   66  O16 UNL     1     -14.131  -2.841   2.373  1.00  0.00           O  
HETATM   67  O17 UNL     1     -12.906  -1.887   0.051  1.00  0.00           O  
HETATM   68  H1  UNL     1      19.478   0.992  -0.805  1.00  0.00           H  
HETATM   69  H2  UNL     1      19.494   2.285   0.503  1.00  0.00           H  
HETATM   70  H3  UNL     1      20.786   0.995   0.387  1.00  0.00           H  
HETATM   71  H4  UNL     1      18.961   0.733   2.183  1.00  0.00           H  
HETATM   72  H5  UNL     1      19.428  -0.716   1.194  1.00  0.00           H  
HETATM   73  H6  UNL     1      17.017  -0.600   1.356  1.00  0.00           H  
HETATM   74  H7  UNL     1      17.588  -0.395  -0.332  1.00  0.00           H  
HETATM   75  H8  UNL     1      16.649   1.782   1.636  1.00  0.00           H  
HETATM   76  H9  UNL     1      17.185   2.127  -0.102  1.00  0.00           H  
HETATM   77  H10 UNL     1      15.544   0.598  -0.959  1.00  0.00           H  
HETATM   78  H11 UNL     1      14.956   0.225   0.688  1.00  0.00           H  
HETATM   79  H12 UNL     1      14.443   2.782   0.953  1.00  0.00           H  
HETATM   80  H13 UNL     1      14.895   2.990  -0.743  1.00  0.00           H  
HETATM   81  H14 UNL     1      12.414   2.680  -0.465  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.841   0.974   0.154  1.00  0.00           H  
HETATM   83  H16 UNL     1      13.836   2.057  -2.484  1.00  0.00           H  
HETATM   84  H17 UNL     1      13.913   0.370  -1.876  1.00  0.00           H  
HETATM   85  H18 UNL     1      11.480   1.985  -2.915  1.00  0.00           H  
HETATM   86  H19 UNL     1      12.283   0.603  -3.633  1.00  0.00           H  
HETATM   87  H20 UNL     1      11.483  -0.930  -1.899  1.00  0.00           H  
HETATM   88  H21 UNL     1      10.249  -0.221  -2.927  1.00  0.00           H  
HETATM   89  H22 UNL     1      10.843   0.600   0.002  1.00  0.00           H  
HETATM   90  H23 UNL     1       9.685   1.475  -0.991  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.612  -1.487  -0.142  1.00  0.00           H  
HETATM   92  H25 UNL     1       8.648  -0.096   0.415  1.00  0.00           H  
HETATM   93  H26 UNL     1       8.582  -1.216  -2.458  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.501  -1.632  -1.144  1.00  0.00           H  
HETATM   95  H28 UNL     1       7.936   1.228  -2.210  1.00  0.00           H  
HETATM   96  H29 UNL     1       6.747   0.805  -0.979  1.00  0.00           H  
HETATM   97  H30 UNL     1       5.843   1.063  -3.277  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.849  -0.273  -3.828  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.542  -1.060  -3.528  1.00  0.00           H  
HETATM  100  H33 UNL     1       5.404  -1.354  -0.674  1.00  0.00           H  
HETATM  101  H34 UNL     1       4.244  -3.257   2.229  1.00  0.00           H  
HETATM  102  H35 UNL     1       5.298  -2.398   1.052  1.00  0.00           H  
HETATM  103  H36 UNL     1       4.380  -0.721   2.467  1.00  0.00           H  
HETATM  104  H37 UNL     1       3.766  -0.533   0.824  1.00  0.00           H  
HETATM  105  H38 UNL     1       2.216  -0.932   3.209  1.00  0.00           H  
HETATM  106  H39 UNL     1      -0.062  -2.173   3.153  1.00  0.00           H  
HETATM  107  H40 UNL     1      -0.354  -0.492   2.595  1.00  0.00           H  
HETATM  108  H41 UNL     1      -1.257  -1.282   0.489  1.00  0.00           H  
HETATM  109  H42 UNL     1      -0.953  -3.039   0.942  1.00  0.00           H  
HETATM  110  H43 UNL     1      -2.578  -1.745   2.959  1.00  0.00           H  
HETATM  111  H44 UNL     1      -5.021  -3.301   2.619  1.00  0.00           H  
HETATM  112  H45 UNL     1      -5.242  -3.688   0.071  1.00  0.00           H  
HETATM  113  H46 UNL     1      -7.089  -2.382   3.389  1.00  0.00           H  
HETATM  114  H47 UNL     1      -7.679  -2.070   1.734  1.00  0.00           H  
HETATM  115  H48 UNL     1      -7.582  -0.717   2.995  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.765  -0.086   3.919  1.00  0.00           H  
HETATM  117  H50 UNL     1      -4.633  -1.432   4.033  1.00  0.00           H  
HETATM  118  H51 UNL     1      -4.166   0.000   3.067  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.644  -0.022   0.721  1.00  0.00           H  
HETATM  120  H53 UNL     1      -6.118  -0.716   0.054  1.00  0.00           H  
HETATM  121  H54 UNL     1      -5.429   3.413   1.455  1.00  0.00           H  
HETATM  122  H55 UNL     1      -9.328   0.613  -2.842  1.00  0.00           H  
HETATM  123  H56 UNL     1     -10.380   0.703   1.544  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.194   2.527   1.466  1.00  0.00           H  
HETATM  125  H58 UNL     1     -12.141   1.874   2.672  1.00  0.00           H  
HETATM  126  H59 UNL     1     -14.745   3.444   0.768  1.00  0.00           H  
HETATM  127  H60 UNL     1     -12.718   4.395  -1.233  1.00  0.00           H  
HETATM  128  H61 UNL     1     -13.886   2.298  -6.034  1.00  0.00           H  
HETATM  129  H62 UNL     1     -12.594   1.092  -5.914  1.00  0.00           H  
HETATM  130  H63 UNL     1     -15.517  -1.272  -2.572  1.00  0.00           H  
HETATM  131  H64 UNL     1     -15.174   0.764   0.656  1.00  0.00           H  
HETATM  132  H65 UNL     1     -15.152   0.811   2.917  1.00  0.00           H  
HETATM  133  H66 UNL     1     -12.812   0.104   0.330  1.00  0.00           H  
HETATM  134  H67 UNL     1     -15.023  -2.604   1.974  1.00  0.00           H  
HETATM  135  H68 UNL     1     -13.765  -2.295  -0.260  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   17   99
CONECT   17   18  100
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105
CONECT   24   25   25   26
CONECT   26   27  106  107
CONECT   27   28  108  109
CONECT   28   29  110
CONECT   29   30   30   31
CONECT   31   32   33  111
CONECT   32  112
CONECT   33   34   35   36
CONECT   34  113  114  115
CONECT   35  116  117  118
CONECT   36   37  119  120
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  121
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  122
CONECT   45   46
CONECT   46   47  123  124
CONECT   47   48   62  125
CONECT   48   49
CONECT   49   50   60  126
CONECT   50   51   59
CONECT   51   52   52  127
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  128  129
CONECT   56   57   57
CONECT   57   58  130
CONECT   58   59   59
CONECT   60   61   62  131
CONECT   61  132
CONECT   62   63  133
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  134
CONECT   67  135
END

HMDB0062633
     RDKit          3D
Trans-2-octadecenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   19.7201    1.2290    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9425    0.2717    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5274    0.0992    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7640    1.4085    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3705    1.0261    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255    2.2471   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    1.8543   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415    1.2825   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9849    0.9899   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    0.0800   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2122    0.4919   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.5493   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -0.8036   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.3720   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    0.0879   -2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -0.8484   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -1.5021   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.4298   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -2.6258   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -3.2695   -0.0407 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -2.5634    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -1.2155    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.2371    2.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.5796    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -1.9264    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.5366    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -2.0376    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.0617    1.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -2.5126    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.8788    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.6058    1.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8003   -3.2724    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -1.3103    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -1.6304    2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.6652    3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.3301    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    0.8518    1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    1.9801    0.1075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9710    1.3547   -1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    3.2545    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077    2.5459   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0420    1.3868   -0.7361 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7058   -0.0262   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048    1.4592   -2.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6637    1.6241   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1205    1.5869   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4089    1.3502    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -13.0677    0.6303    1.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1647   -0.2556    2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9064   -1.8241    1.7457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.5953   -2.4072    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9064   -1.8872    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4784    0.9919   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4936    2.2845    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855    0.9952    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9606    0.7326    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277   -0.7160    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0169   -0.6002    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5879   -0.3953   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6489    1.7825    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852    2.1270   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5437    0.5982   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8414    0.9740    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    2.0566   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    0.3697   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    1.9848   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    0.6030   -3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831   -0.9298   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   -0.2211   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    0.5999    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5014   -1.6324   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7474    0.8048   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    1.0628   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(2E)-Octadecenoyl-CoA	ChEBI
(e)-2-Octadecenoyl-CoA	ChEBI
(e)-2-Octadecenoyl-coenzyme A	ChEBI
(e)-Octadec-2-enoyl-CoA	ChEBI
(e)-Octadec-2-enoyl-coenzyme A	ChEBI
trans-Octadec-2-enoyl-CoA	ChEBI
trans-Octadec-2-enoyl-coenzyme A	ChEBI

Molecular Formula

C₃₉H₆₈N₇O₁₇P₃S

Average Mass

1031.98

Monoisotopic Mass

1031.360524011

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

trans-octadec-2-enoyl-coa

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1

InChI Key

NBCCUIHOHUKBMK-ZDDAFBBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Secondary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	2.87	ALOGPS
logP	1.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	35	ChemAxon
Refractivity	246.94 m³·mol⁻¹	ChemAxon
Polarizability	105.18 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3902020100-702c8c6bb21cd9180926	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0913030000-9429405f3ae0c38fbca4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900010100-0d3539439cc41d679212	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9661431500-bb443918c6c1478b7d50	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01si-4930210000-e27b2dee0f4b40981f33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-09fe7ed24018a4548742	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-cfe800ad5bbc58e06114	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9010201300-6e87805c7ac31cddea17	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9102400305-4e9310c03d5744a7e414	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-23e10589819478bd138f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4700100319-38af1792f0bfce070d96	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0100790000-0dd953635f26c9b0d42d	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1
Bacteria	Actinobacteria	2	Human

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0062633

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21865759

KEGG Compound ID

C16218

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906330

PDB ID

Not Available

ChEBI ID

50570

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for (2E)-Octadecenoyl-CoA (MMDBc0054039)

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