Hmdb loader

Showing metabocard for Trans-2-octadecenoyl-CoA (HMDB0062633)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:54:34 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062633
Secondary Accession Numbers
  • HMDB62633
Metabolite Identification
Common NameTrans-2-octadecenoyl-CoA
DescriptionTrans-2-octadecenoyl-CoA, also known as (e)-2-octadecenoyl-CoA, 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). Thus, trans-2-octadecenoyl-CoA is considered to be a fatty ester lipid molecule. Trans-2-octadecenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866339
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062633 (Trans-2-octadecenoyl-CoA)

                  
  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
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 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
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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
 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
Download

3D MOL for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
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 62133  1  6
 66134  1  0
 67135  1  0
M  END
Download

3D SDF for HMDB0062633 (Trans-2-octadecenoyl-CoA)

                  
  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
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   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
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   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
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   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
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   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
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   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
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  4 32  1  1  0  0  0
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  5 33  1  6  0  0  0
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 10  9  1  0  0  0  0
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 61 60  1  0  0  0  0
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 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>
HMDB0062633

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
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   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
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    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
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    1.1217   -1.9264    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
HETATM    2  O   UNK     0      28.185 -34.644   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.955 -37.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.939 -35.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.415 -37.014   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.860 -38.260   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.838 -43.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.225 -43.863   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.504 -43.863   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.171 -43.093   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.837 -43.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.557 -40.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.171 -41.553   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.557 -39.243   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      12.890 -39.243   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.224 -38.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.891 -36.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.788 -34.829   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.557 -36.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.328 -34.829   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.224 -36.933   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.890 -36.163   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.225 -36.163   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.305 -36.163   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.385 -36.163   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.765 -34.622   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.765 -37.703   0.000  0.00  0.00           O+0
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
Download

3D PDB for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
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SMILES for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
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INCHI for HMDB0062633 (Trans-2-octadecenoyl-CoA)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-Octadecenoyl-CoAChEBI
(e)-2-Octadecenoyl-CoAChEBI
(e)-2-Octadecenoyl-coenzyme AChEBI
(e)-Octadec-2-enoyl-CoAChEBI
(e)-Octadec-2-enoyl-coenzyme AChEBI
trans-Octadec-2-enoyl-CoAChEBI
trans-Octadec-2-enoyl-coenzyme AChEBI
Chemical FormulaC39H68N7O17P3S
Average Molecular Weight1031.98
Monoisotopic Molecular Weight1031.360524011
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 Nametrans-octadec-2-enoyl-coa
CAS Registry NumberNot 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 KeyNBCCUIHOHUKBMK-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentSecondary 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.82 g/lALOGPS
LogP2.87ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21865759
KEGG Compound IDC16218
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24906330
PDB IDNot Available
ChEBI ID50570
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.