MiMeDB: Showing metabocard for Trans-Octadec-2-enoyl-CoA (MMDBc0030346)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:04:32 UTC

Update Date

2022-08-31 17:44:03 UTC

MiMeDB ID

MMDBc0030346

Metabolite Identification

Common Name

Trans-Octadec-2-enoyl-CoA

Description

trans-Octadec-2-enoyl-CoA is an intermediate in Biosynthesis of unsaturated fatty acids. trans-Octadec-2-enoyl-CoA is produced from 3-Hydroxyoctadecanoyl-CoA and then converted to Stearoyl-CoA via enzymatic reaction.

Structure

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


  Mrv0541 02231220422D          

 68 70  0  0  1  0            999 V2000
   38.3433   -7.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3433   -8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2852   -6.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2271   -7.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2271   -8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2852   -8.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3089   -6.9743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6696   -7.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3089   -8.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2852   -5.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8545  -10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6052  -10.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.2192  -10.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.2298   -9.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2728  -10.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.8473  -11.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5608  -11.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2112   -9.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0367   -9.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4828  -11.4902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.4828  -10.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5866  -11.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0913  -12.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1125   -8.6517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.1125   -7.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1604   -9.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7210   -9.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2362   -8.6797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.2362   -7.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2841   -9.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8447   -9.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4172   -8.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1292   -9.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8462   -8.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5581   -9.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2751   -8.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9870   -9.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7039   -8.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4158   -9.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1328   -8.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8498   -9.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5668   -8.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3713   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3640   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4108   -9.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7068   -8.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5742   -8.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5530   -9.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002   -9.1060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9635   -8.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6847   -9.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974   -8.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -8.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527   -9.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2541   -8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9752   -9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881   -8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092   -9.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1221   -8.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8433   -9.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5561   -8.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2773   -9.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9859   -8.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9859   -7.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  2  0  0  0  0
 67 66  1  0  0  0  0
 68 67  2  0  0  0  0
 49 67  1  0  0  0  0
M  END

HMDB0006529
     RDKit          3D
trans-Octadec-2-enoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   17.8263   -1.5999   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7522   -0.1827    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4246    0.4382    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2532   -0.0912    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9219   -1.5267    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6654   -1.9360    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -1.0688    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692   -1.0469   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899   -2.2765   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -2.8268   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.7459   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -1.1556   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    0.0080   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    1.0674   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800    2.2189   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5924    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.7718    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    1.0851    2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.1562    3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1495    1.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.5023    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    2.0343    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.9706    1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.0155    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -0.2123    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.2204    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5660   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.2897   -0.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.0359   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.8767   -1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.4890   -1.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2925    2.3384   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    1.6485   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.9115   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.9124    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155    3.0598   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    3.0632   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    4.4170    0.2496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5478    4.7902    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901    5.7516   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879    4.0233    0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0949    2.5881   -0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4748    1.4076    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    2.7718   -1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326    2.2713   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9002    0.9536   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477    0.6664   -1.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5120   -0.6416   -1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5475   -1.2217   -1.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3321   -2.6538   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5684   -3.3528   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5769   -4.6503   -1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3447   -4.7534   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7035   -5.8350    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2131   -7.1176    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5128   -5.6527    1.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9669   -4.4180    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6234   -3.3339    1.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8306   -3.5005   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6855   -0.5409    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0483   -0.3687    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1376    0.8388    0.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3710    1.3104    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0696    2.7681    1.6464 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.8673    3.3732    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1327    2.4888    2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905    3.8533    2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -2.3045    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -1.9458   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8040   -1.7285   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -0.0733    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4921    0.4371   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834    0.3671   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5111    1.5607    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669    0.5784    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4037    0.1013    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7121   -2.1390    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435   -1.7379   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5039   -3.0136    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413   -1.6722    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -1.3794    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039   -0.0411    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692   -0.6998   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289   -0.2300   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4038   -3.1117   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374   -2.0221   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   -3.2164    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -3.6279   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393   -0.9786    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -2.2764    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289   -0.7495   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -1.8534   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60131  1  0
 61132  1  0
 62133  1  6
 66134  1  0
 67135  1  0
M  END


  Mrv0541 02231220422D          

 68 70  0  0  1  0            999 V2000
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   38.3433   -8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.2271   -7.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2271   -8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6696   -7.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2852   -5.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8545  -10.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6052  -10.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.3713   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5295   -8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2541   -8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6881   -8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092   -9.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1221   -8.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8433   -9.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5561   -8.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2773   -9.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9859   -7.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
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 15  9  1  0  0  0  0
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 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
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 60 59  1  0  0  0  0
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 68 67  2  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0030346

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/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-XCRBYWPRSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.98

> <EXACT_MASS>
1031.360524011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
103.85704339799305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-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>
0.6250117750336475

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
246.94320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006529
     RDKit          3D
trans-Octadec-2-enoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   25  O   UNK     0      61.810 -14.503   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      60.033 -17.011   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      61.079 -18.005   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      58.308 -16.202   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      58.308 -14.555   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      56.530 -17.063   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      57.577 -18.058   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      41.845 -16.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.175 -17.014   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.513 -16.252   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      45.842 -17.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.180 -16.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.509 -17.047   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      49.847 -16.285   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.176 -17.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.515 -16.302   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.853 -17.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      55.191 -16.302   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.960 -18.114   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.813 -18.167   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      51.167 -18.603   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      53.586 -15.139   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      51.472 -15.139   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      45.832 -18.571   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      40.507 -16.998   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      16.457 -17.217   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.788 -16.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.134 -17.189   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.465 -16.414   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.811 -17.162   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.142 -16.387   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.488 -17.135   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.819 -16.359   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.165 -17.107   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.474 -16.332   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.820 -17.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.151 -16.305   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.497 -17.053   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.828 -16.277   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.174 -17.025   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.505 -16.250   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      37.851 -16.998   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.174 -16.228   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      39.174 -14.700   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   67                                                       
CONECT   50   51                                                            
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   49                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0006529
HETATM    1  C1  UNL     1      17.826  -1.600  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.752  -0.183   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.425   0.438   0.119  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.253  -0.091   0.876  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.922  -1.527   0.628  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.665  -1.936   1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.530  -1.069   1.032  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.169  -1.047  -0.390  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.690  -2.276  -1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.424  -2.827  -0.415  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.371  -1.746  -0.345  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.958  -1.156  -1.632  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.953   0.008  -1.375  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.615   1.067  -0.569  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.680   2.219  -0.224  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.551   1.592   0.511  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.268   1.772   1.793  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.113   1.085   2.387  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.883   1.156   3.578  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.077   0.150   1.199  1.00  0.00           S  
HETATM   21  C19 UNL     1       3.276   1.502   0.195  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.166   2.034   1.196  1.00  0.00           C  
HETATM   23  N1  UNL     1       1.221   0.971   1.283  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.340  -0.016   1.368  1.00  0.00           C  
HETATM   25  O2  UNL     1      -0.678  -0.212   2.091  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.541  -1.220   0.371  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.922  -1.566  -0.018  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.474  -0.290  -0.367  1.00  0.00           N  
HETATM   29  C24 UNL     1      -2.725   0.036  -0.911  1.00  0.00           C  
HETATM   30  O3  UNL     1      -3.508  -0.877  -1.218  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.100   1.489  -1.103  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.293   2.338  -0.403  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.542   1.648  -0.838  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.371   0.912  -1.819  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.729   0.912   0.569  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.016   3.060  -0.490  1.00  0.00           C  
HETATM   37  O5  UNL     1      -6.368   3.063  -0.325  1.00  0.00           O  
HETATM   38  P1  UNL     1      -7.114   4.417   0.250  1.00  0.00           P  
HETATM   39  O6  UNL     1      -6.548   4.790   1.596  1.00  0.00           O  
HETATM   40  O7  UNL     1      -7.090   5.752  -0.748  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.788   4.023   0.539  1.00  0.00           O  
HETATM   42  P2  UNL     1      -9.095   2.588  -0.313  1.00  0.00           P  
HETATM   43  O9  UNL     1      -8.475   1.408   0.392  1.00  0.00           O  
HETATM   44  O10 UNL     1      -8.429   2.772  -1.875  1.00  0.00           O  
HETATM   45  O11 UNL     1     -10.733   2.271  -0.514  1.00  0.00           O  
HETATM   46  C30 UNL     1     -10.900   0.954  -0.969  1.00  0.00           C  
HETATM   47  C31 UNL     1     -12.348   0.666  -1.229  1.00  0.00           C  
HETATM   48  O12 UNL     1     -12.512  -0.642  -1.695  1.00  0.00           O  
HETATM   49  C32 UNL     1     -13.548  -1.222  -1.017  1.00  0.00           C  
HETATM   50  N3  UNL     1     -13.332  -2.654  -0.926  1.00  0.00           N  
HETATM   51  C33 UNL     1     -12.568  -3.353  -1.789  1.00  0.00           C  
HETATM   52  N4  UNL     1     -12.577  -4.650  -1.433  1.00  0.00           N  
HETATM   53  C34 UNL     1     -13.345  -4.753  -0.348  1.00  0.00           C  
HETATM   54  C35 UNL     1     -13.703  -5.835   0.428  1.00  0.00           C  
HETATM   55  N5  UNL     1     -13.213  -7.118   0.075  1.00  0.00           N  
HETATM   56  N6  UNL     1     -14.513  -5.653   1.488  1.00  0.00           N  
HETATM   57  C36 UNL     1     -14.967  -4.418   1.784  1.00  0.00           C  
HETATM   58  N7  UNL     1     -14.623  -3.334   1.031  1.00  0.00           N  
HETATM   59  C37 UNL     1     -13.831  -3.501  -0.011  1.00  0.00           C  
HETATM   60  C38 UNL     1     -13.685  -0.541   0.306  1.00  0.00           C  
HETATM   61  O13 UNL     1     -15.048  -0.369   0.611  1.00  0.00           O  
HETATM   62  C39 UNL     1     -13.138   0.839   0.028  1.00  0.00           C  
HETATM   63  O14 UNL     1     -12.371   1.310   1.098  1.00  0.00           O  
HETATM   64  P3  UNL     1     -13.070   2.768   1.646  1.00  0.00           P  
HETATM   65  O15 UNL     1     -13.867   3.373   0.529  1.00  0.00           O  
HETATM   66  O16 UNL     1     -14.133   2.489   2.940  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.891   3.853   2.139  1.00  0.00           O  
HETATM   68  H1  UNL     1      17.982  -2.304   0.802  1.00  0.00           H  
HETATM   69  H2  UNL     1      17.039  -1.946  -0.759  1.00  0.00           H  
HETATM   70  H3  UNL     1      18.804  -1.728  -0.634  1.00  0.00           H  
HETATM   71  H4  UNL     1      18.043  -0.073   1.428  1.00  0.00           H  
HETATM   72  H5  UNL     1      18.492   0.437  -0.267  1.00  0.00           H  
HETATM   73  H6  UNL     1      16.183   0.367  -0.995  1.00  0.00           H  
HETATM   74  H7  UNL     1      16.511   1.561   0.262  1.00  0.00           H  
HETATM   75  H8  UNL     1      14.367   0.578   0.629  1.00  0.00           H  
HETATM   76  H9  UNL     1      15.404   0.101   1.991  1.00  0.00           H  
HETATM   77  H10 UNL     1      15.712  -2.139   1.117  1.00  0.00           H  
HETATM   78  H11 UNL     1      14.744  -1.738  -0.422  1.00  0.00           H  
HETATM   79  H12 UNL     1      13.504  -3.014   1.400  1.00  0.00           H  
HETATM   80  H13 UNL     1      13.941  -1.672   2.507  1.00  0.00           H  
HETATM   81  H14 UNL     1      11.623  -1.379   1.685  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.704  -0.041   1.395  1.00  0.00           H  
HETATM   83  H16 UNL     1      13.069  -0.700  -0.965  1.00  0.00           H  
HETATM   84  H17 UNL     1      11.429  -0.230  -0.565  1.00  0.00           H  
HETATM   85  H18 UNL     1      12.404  -3.112  -1.074  1.00  0.00           H  
HETATM   86  H19 UNL     1      11.437  -2.022  -2.106  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.582  -3.216   0.596  1.00  0.00           H  
HETATM   88  H21 UNL     1      10.050  -3.628  -1.063  1.00  0.00           H  
HETATM   89  H22 UNL     1       9.639  -0.979   0.381  1.00  0.00           H  
HETATM   90  H23 UNL     1       8.469  -2.276   0.091  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.729  -0.750  -2.287  1.00  0.00           H  
HETATM   92  H25 UNL     1       8.349  -1.853  -2.261  1.00  0.00           H  
HETATM   93  H26 UNL     1       7.045  -0.411  -0.963  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.767   0.386  -2.392  1.00  0.00           H  
HETATM   95  H28 UNL     1       9.468   1.557  -1.094  1.00  0.00           H  
HETATM   96  H29 UNL     1       8.921   0.671   0.424  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.276   2.634  -1.189  1.00  0.00           H  
HETATM   98  H31 UNL     1       8.230   2.976   0.354  1.00  0.00           H  
HETATM   99  H32 UNL     1       5.897   0.921  -0.051  1.00  0.00           H  
HETATM  100  H33 UNL     1       6.903   2.411   2.347  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.816   1.049  -0.683  1.00  0.00           H  
HETATM  102  H35 UNL     1       3.960   2.294  -0.059  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.829   2.950   0.707  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.714   2.286   2.114  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.544   1.697   2.204  1.00  0.00           H  
HETATM  106  H39 UNL     1       0.985  -2.015   0.936  1.00  0.00           H  
HETATM  107  H40 UNL     1       1.021  -0.848  -0.519  1.00  0.00           H  
HETATM  108  H41 UNL     1      -0.928  -2.218  -0.883  1.00  0.00           H  
HETATM  109  H42 UNL     1      -1.426  -1.968   0.858  1.00  0.00           H  
HETATM  110  H43 UNL     1      -0.851   0.574  -0.187  1.00  0.00           H  
HETATM  111  H44 UNL     1      -2.889   1.706  -2.208  1.00  0.00           H  
HETATM  112  H45 UNL     1      -2.101   2.047   0.514  1.00  0.00           H  
HETATM  113  H46 UNL     1      -6.030   1.609  -2.435  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.014   0.160  -1.305  1.00  0.00           H  
HETATM  115  H48 UNL     1      -4.812   0.353  -2.609  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.708   1.264   0.982  1.00  0.00           H  
HETATM  117  H50 UNL     1      -3.951   1.286   1.234  1.00  0.00           H  
HETATM  118  H51 UNL     1      -4.790  -0.139   0.458  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.592   3.815  -1.143  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.582   3.273   0.546  1.00  0.00           H  
HETATM  121  H54 UNL     1      -8.007   6.001  -1.058  1.00  0.00           H  
HETATM  122  H55 UNL     1      -8.595   3.746  -2.104  1.00  0.00           H  
HETATM  123  H56 UNL     1     -10.229   0.709  -1.824  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.573   0.301  -0.108  1.00  0.00           H  
HETATM  125  H58 UNL     1     -12.736   1.338  -2.057  1.00  0.00           H  
HETATM  126  H59 UNL     1     -14.535  -1.085  -1.538  1.00  0.00           H  
HETATM  127  H60 UNL     1     -12.019  -2.953  -2.650  1.00  0.00           H  
HETATM  128  H61 UNL     1     -12.239  -7.370   0.289  1.00  0.00           H  
HETATM  129  H62 UNL     1     -13.839  -7.783  -0.403  1.00  0.00           H  
HETATM  130  H63 UNL     1     -15.612  -4.338   2.636  1.00  0.00           H  
HETATM  131  H64 UNL     1     -13.110  -1.014   1.113  1.00  0.00           H  
HETATM  132  H65 UNL     1     -15.057   0.419   1.237  1.00  0.00           H  
HETATM  133  H66 UNL     1     -13.971   1.561  -0.184  1.00  0.00           H  
HETATM  134  H67 UNL     1     -14.196   3.349   3.431  1.00  0.00           H  
HETATM  135  H68 UNL     1     -11.681   4.509   1.422  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

HMDB0006529
     RDKit          3D
trans-Octadec-2-enoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   17.8263   -1.5999   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7522   -0.1827    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4246    0.4382    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2532   -0.0912    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9219   -1.5267    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6654   -1.9360    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -1.0688    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692   -1.0469   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899   -2.2765   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -2.8268   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -1.7459   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -1.1556   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    0.0080   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    1.0674   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800    2.2189   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5924    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.7718    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    1.0851    2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.1562    3.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1495    1.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.5023    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    2.0343    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.9706    1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.0155    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -0.2123    2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.2204    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5660   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.2897   -0.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.0359   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.8767   -1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.4890   -1.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2925    2.3384   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    1.6485   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.9115   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.9124    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155    3.0598   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    3.0632   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    4.4170    0.2496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5478    4.7902    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901    5.7516   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879    4.0233    0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0949    2.5881   -0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4748    1.4076    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    2.7718   -1.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326    2.2713   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9002    0.9536   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477    0.6664   -1.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5120   -0.6416   -1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3321   -2.6538   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5684   -3.3528   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5769   -4.6503   -1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3447   -4.7534   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7035   -5.8350    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2131   -7.1176    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5128   -5.6527    1.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9669   -4.4180    1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6234   -3.3339    1.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8306   -3.5005   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6855   -0.5409    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0483   -0.3687    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1376    0.8388    0.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3710    1.3104    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0696    2.7681    1.6464 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.8673    3.3732    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1327    2.4888    2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905    3.8533    2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -2.3045    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0390   -1.9458   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8040   -1.7285   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -0.0733    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4921    0.4371   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834    0.3671   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5111    1.5607    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669    0.5784    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4037    0.1013    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7121   -2.1390    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435   -1.7379   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5039   -3.0136    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413   -1.6722    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -1.3794    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7039   -0.0411    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692   -0.6998   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289   -0.2300   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4038   -3.1117   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374   -2.0221   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   -3.2164    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -3.6279   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393   -0.9786    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -2.2764    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289   -0.7495   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -1.8534   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -0.4108   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    0.3864   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    1.5571   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    0.6709    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    2.6340   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.9763    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.9208   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    2.4108    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8288    2.9499    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.2861    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    1.6968    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8510    0.5739   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    1.7057   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    2.0468    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    1.6088   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5947    3.7463   -2.1045 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	HMDB
(2E)-Octadecenoyl-coenzyme A	HMDB

Chemical Formula

C₃₉H₆₈N₇O₁₇P₃S

Average Molecular Weight

1031.98

Monoisotopic Molecular Weight

1031.360524011

IUPAC Name

{[(2R,3R,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

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/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-XCRBYWPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Pentose monosaccharide
Glycerone phosphate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ribulose 1-phosphate (CHEBI:71687 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	2.87	ALOGPS
logP	0.63	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	246.94 m³·mol⁻¹	ChemAxon
Polarizability	103.86 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-3902010100-d14583ce9396245d4ded	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1913140000-281baf81494c10dcbe20	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900010000-9cd8fd7b454aa0439df8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9751431500-fa5ab4bfca9b76d3d583	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-5930210000-f77639df479cb2ad4a09	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-b7f99402650783f59180	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-cfe800ad5bbc58e06114	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9010201300-6e87805c7ac31cddea17	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9102400305-4e9310c03d5744a7e414	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-23e10589819478bd138f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4700100319-38af1792f0bfce070d96	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0100790000-0dd953635f26c9b0d42d	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76e27e4f0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference	Details
Animal	Clupea harengus harengus	FooDB	31437929	details
Animal	Undaria pinnatifida	FooDB	31437929	details
Animal	Peprilus triacanthus	FooDB	31437929	details
Animal	Rhodophyta	FooDB	31437929	details
Animal	Myoxocephalus	FooDB	31437929	details
Animal	Eucheuma	FooDB	31437929	details
Animal	Saccharina japonica	FooDB	31437929	details
Animal	Spirulina	FooDB	31437929	details
Animal	Lota lota	FooDB	31437929	details
Animal	Porphyra umbilicalis	FooDB	31437929	details
Animal	Chondrus crispus	FooDB	31437929	details
Animal	Laminaria	FooDB	31437929	details
Animal	Haliotis	FooDB	31437929	details
Animal	Strombidae	FooDB	31437929	details
Plant	Taraxacum officinale	FooDB	31437929	details
Plant	Rumex	FooDB	31437929	details
Plant	Allium ascalonicum	FooDB	31437929	details
Plant	Curcuma longa	FooDB	31437929	details
Plant	Rubus chamaemorus	FooDB	31437929	details
Plant	Elettaria cardamomum	FooDB	31437929	details
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929	details
Plant	Ananas comosus	FooDB	31437929	details
Plant	Persea americana	FooDB	31437929	details
Plant	Amelanchier alnifolia	FooDB	31437929	details
Plant	Eugenia uniflora	FooDB	31437929	details
Plant	Annona reticulata	FooDB	31437929	details
Plant	Cichorium intybus	FooDB	31437929	details
Plant	Sesbania bispinosa	FooDB	31437929	details
Plant	Chenopodium quinoa	FooDB	31437929	details
Plant	Brassica oleracea var. botrytis	FooDB	31437929	details
Plant	Ribes x nidigrolaria	FooDB	31437929	details
Plant	Garcinia mangostana	FooDB	31437929	details
Plant	Cucumis melo	FooDB	31437929	details
Plant	Corchorus olitorius	FooDB	31437929	details
Plant	Dioscorea pentaphylla	FooDB	31437929	details
Plant	Juglans nigra	FooDB	31437929	details
Plant	Lathyrus sativus	FooDB	31437929	details
Plant	Allium tuberosum	FooDB	31437929	details
Plant	Cinnamomum verum	FooDB	31437929	details
Plant	Glycine max	FooDB	31437929	details
Plant	Petasites japonicus	FooDB	31437929	details
Plant	Gaylussacia baccata	FooDB	31437929	details
Plant	Prunus tomentosa	FooDB	31437929	details
Plant	Ocimum basilicum	FooDB	31437929	details
Plant	Mentha x piperita	FooDB	31437929	details
Plant	Maranta arundinacea	FooDB	31437929	details
Plant	Matteuccia struthiopteris	FooDB	31437929	details
Plant	Cucurbita moschata	FooDB	31437929	details
Plant	Macadamia	FooDB	31437929	details
Plant	Tilia	FooDB	31437929	details
Plant	Citrus limon	FooDB	31437929	details
Plant	Vaccinium myrtilloides	FooDB	31437929	details
Plant	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Apium graveolens var. rapaceum	FooDB	31437929	details
Plant	Papaver	FooDB	31437929	details
Plant	Rosa	FooDB	31437929	details
Plant	Nelumbo	FooDB	31437929	details
Plant	Brassica oleracea var. conica	FooDB	31437929	details
Plant	Sesamum orientale	FooDB	31437929	details
Plant	Annona cherimola	FooDB	31437929	details
Plant	Brassica rapa var. pekinensis	FooDB	31437929	details
Plant	Brassica rapa	FooDB	31437929	details
Plant	Lippia graveolens	FooDB	31437929	details
Plant	Prunus	FooDB	31437929	details
Plant	Capparis spinosa	FooDB	31437929	details
Plant	Citrus sinensis	FooDB	31437929	details
Plant	Lens culinaris	FooDB	31437929	details
Plant	Vaccinium deliciosum	FooDB	31437929	details
Plant	Phaseolus lunatus	FooDB	31437929	details
Plant	Artocarpus heterophyllus	FooDB	31437929	details
Plant	Prunus virginiana	FooDB	31437929	details
Plant	Linum usitatissimum	FooDB	31437929	details
Plant	Musa acuminata	FooDB	31437929	details
Plant	Citrullus lanatus	FooDB	31437929	details
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929	details
Plant	Macadamia tetraphylla	FooDB	31437929	details
Plant	Prunus domestica	FooDB	31437929	details
Plant	Prunus armeniaca	FooDB	31437929	details
Plant	Phyllostachys edulis	FooDB	31437929	details
Plant	Lagenaria siceraria	FooDB	31437929	details
Plant	Carum carvi	FooDB	31437929	details
Plant	Allium schoenoprasum	FooDB	31437929	details
Plant	Carissa macrocarpa	FooDB	31437929	details
Plant	Citrus reticulata	FooDB	31437929	details
Plant	Satureja hortensis	FooDB	31437929	details
Plant	Averrhoa carambola	FooDB	31437929	details
Plant	Brassica rapa var. rapa	FooDB	31437929	details
Plant	Sorbus aucuparia	FooDB	31437929	details
Plant	Anethum graveolens	FooDB	31437929	details
Plant	Nelumbo nucifera	FooDB	31437929	details
Plant	Coriandrum sativum	FooDB	31437929	details
Plant	Bertholletia excelsa	FooDB	31437929	details
Plant	Brassica oleracea var. costata	FooDB	31437929	details
Plant	Panax	FooDB	31437929	details
Plant	Cymbopogon citratus	FooDB	31437929	details
Plant	Ceratonia siliqua	FooDB	31437929	details
Plant	Luffa aegyptiaca	FooDB	31437929	details
Plant	Anacardium occidentale	FooDB	31437929	details
Plant	Carthamus tinctorius	FooDB	31437929	details
Plant	Rubus occidentalis	FooDB	31437929	details
Plant	Vigna umbellata	FooDB	31437929	details
Plant	Cicer arietinum	FooDB	31437929	details
Plant	Allium fistulosum	FooDB	31437929	details
Plant	Capsicum	FooDB	31437929	details
Plant	Vaccinium alaskaense	FooDB	31437929	details
Plant	Lupinus	FooDB	31437929	details
Plant	Tilia cordata	FooDB	31437929	details
Plant	Camellia sinensis	FooDB	31437929	details
Plant	Prunus persica var. nucipersica	FooDB	31437929	details
Plant	Durio zibethinus	FooDB	31437929	details
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929	details
Plant	Eriobotrya japonica	FooDB	31437929	details
Plant	Brassica napus var. pabularia	FooDB	31437929	details
Plant	Oenothera biennis	FooDB	31437929	details
Plant	Diospyros kaki	FooDB	31437929	details
Plant	Phaseolus vulgaris	FooDB	31437929	details
Plant	Ribes glandulosum	FooDB	31437929	details
Plant	Theobroma cacao	FooDB	31437929	details
Plant	Virola surinamensis	FooDB	31437929	details
Plant	Daucus carota ssp. sativus	FooDB	31437929	details
Plant	Verbena officinalis	FooDB	31437929	details
Plant	Vaccinium oxycoccos	FooDB	31437929	details
Plant	Rumex acetosa	FooDB	31437929	details
Plant	Syzygium aromaticum	FooDB	31437929	details
Plant	Pyrus pyrifolia	FooDB	31437929	details
Plant	Vaccinium myrtillus	FooDB	31437929	details
Plant	Vaccinium parvifolium	FooDB	31437929	details
Plant	Aloysia triphylla	FooDB	31437929	details
Plant	Brassica oleracea var. capitata	FooDB	31437929	details
Plant	Vicia faba	FooDB	31437929	details
Plant	Capsicum chinense	FooDB	31437929	details
Plant	Theobroma grandiflorum	FooDB	31437929	details
Plant	Vaccinium reticulatum	FooDB	31437929	details
Plant	Solanum quitoense	FooDB	31437929	details
Plant	Ginkgo biloba	FooDB	31437929	details
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929	details
Plant	Flammulina velutipes	FooDB	31437929	details
Plant	Satureja montana	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis vinifera	FooDB	31437929	details
Plant	Citrus japonica	FooDB	31437929	details
Plant	Prunus avium	FooDB	31437929	details
Plant	Perideridia oregana	FooDB	31437929	details
Plant	Vaccinium arboreum	FooDB	31437929	details
Plant	Pouteria sapota	FooDB	31437929	details
Plant	Wasabia japonica	FooDB	31437929	details
Plant	Piper nigrum	FooDB	31437929	details
Plant	Origanum onites	FooDB	31437929	details
Plant	Capsicum annuum	FooDB	31437929	details
Plant	Origanum vulgare	FooDB	31437929	details
Plant	Viburnum edule	FooDB	31437929	details
Plant	Dioscorea	FooDB	31437929	details
Plant	Brassica oleracea var. italica	FooDB	31437929	details
Plant	Momordica charantia	FooDB	31437929	details
Plant	Vaccinium uliginosum	FooDB	31437929	details
Plant	Castanea	FooDB	31437929	details
Plant	Rubus ursinus x idaeus	FooDB	31437929	details
Plant	Solanum melongena	FooDB	31437929	details
Plant	Pleurotus ostreatus	FooDB	31437929	details
Plant	Cirsium	FooDB	31437929	details
Plant	Opuntia	FooDB	31437929	details
Plant	Raphanus sativus var. sativus	FooDB	31437929	details
Plant	Colocasia esculenta	FooDB	31437929	details
Plant	Prunus persica var. persica	FooDB	31437929	details
Plant	Anthriscus cerefolium	FooDB	31437929	details
Plant	Nuphar lutea	FooDB	31437929	details
Plant	Lupinus albus	FooDB	31437929	details
Plant	Myristica fragrans	FooDB	31437929	details
Plant	Pachyrhizus erosus	FooDB	31437929	details
Plant	Cichorium endivia	FooDB	31437929	details
Plant	Apium graveolens	FooDB	31437929	details
Plant	Elaeis	FooDB	31437929	details
Plant	Cinnamomum	FooDB	31437929	details
Plant	Ribes uva-crispa	FooDB	31437929	details
Plant	Feijoa sellowiana	FooDB	31437929	details
Plant	Dysphania ambrosioides	FooDB	31437929	details
Plant	Raphanus sativus var. niger	FooDB	31437929	details
Plant	Photinia melanocarpa	FooDB	31437929	details
Plant	Salvia officinalis	FooDB	31437929	details
Plant	Rheum rhabarbarum	FooDB	31437929	details
Plant	Vaccinium	FooDB	31437929	details
Plant	Lablab purpureus	FooDB	31437929	details
Plant	Crocus sativus	FooDB	31437929	details
Plant	Citrus maxima	FooDB	31437929	details
Plant	Syzygium jambos	FooDB	31437929	details
Plant	Annona muricata	FooDB	31437929	details
Plant	Salix pulchra	FooDB	31437929	details
Plant	Castanea sativa	FooDB	31437929	details
Plant	Cydonia oblonga	FooDB	31437929	details
Plant	Fagus	FooDB	31437929	details
Plant	Cucurbita	FooDB	31437929	details
Plant	Opuntia cochenillifera	FooDB	31437929	details
Plant	Vaccinium ovatum	FooDB	31437929	details
Plant	Cocos nucifera	FooDB	31437929	details
Plant	Phaseolus coccineus	FooDB	31437929	details
Plant	Tamarindus indica	FooDB	31437929	details
Plant	Thymus pulegioides	FooDB	31437929	details
Plant	Mespilus germanica	FooDB	31437929	details
Plant	Brassica rapa var. perviridis	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Mentha aquatica	FooDB	31437929	details
Plant	Salvia elegans	FooDB	31437929	details
Plant	Mentha	FooDB	31437929	details
Plant	Sagittaria latifolia	FooDB	31437929	details
Plant	Solanum tuberosum	FooDB	31437929	details
Plant	Psidium guajava	FooDB	31437929	details
Plant	Olea europaea	FooDB	31437929	details
Plant	Sambucus	FooDB	31437929	details
Plant	Pinus	FooDB	31437929	details
Plant	Syzygium cumini	FooDB	31437929	details
Plant	Tilia tomentosa	FooDB	31437929	details
Plant	Daucus carota	FooDB	31437929	details
Plant	Typha angustifolia	FooDB	31437929	details
Plant	Empetrum nigrum	FooDB	31437929	details
Plant	Valerianella locusta	FooDB	31437929	details
Plant	Myrica rubra	FooDB	31437929	details
Plant	Vaccinium vitis-idaea	FooDB	31437929	details
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929	details
Plant	Sisymbrium	FooDB	31437929	details
Plant	Vanilla	FooDB	31437929	details
Plant	Carya	FooDB	31437929	details
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929	details
Plant	Physalis philadelphica var. immaculata	FooDB	31437929	details
Plant	Borago officinalis	FooDB	31437929	details
Plant	Raphanus sativus	FooDB	31437929	details
Plant	Prunus dulcis	FooDB	31437929	details
Plant	Vigna radiata	FooDB	31437929	details
Plant	Manihot esculenta	FooDB	31437929	details
Plant	Hyssopus officinalis	FooDB	31437929	details
Plant	Beta vulgaris ssp. cicla	FooDB	31437929	details
Plant	Scorzonera hispanica	FooDB	31437929	details
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929	details
Plant	Angelica keiskei	FooDB	31437929	details
Plant	Ipomoea aquatica	FooDB	31437929	details
Plant	Musa x paradisiaca	FooDB	31437929	details
Plant	Cuminum cyminum	FooDB	31437929	details
Plant	Rubus spectabilis	FooDB	31437929	details
Plant	Allium sativum	FooDB	31437929	details
Plant	Arachis hypogaea	FooDB	31437929	details
Plant	Rubus idaeus	FooDB	31437929	details
Plant	Cantharellus cibarius	FooDB	31437929	details
Plant	Sinapis alba	FooDB	31437929	details
Plant	Fragaria x ananassa	FooDB	31437929	details
Plant	Pyrus communis	FooDB	31437929	details
Plant	Brassica ruvo	FooDB	31437929	details
Plant	Apium graveolens var. secalinum	FooDB	31437929	details
Plant	Morus nigra	FooDB	31437929	details
Plant	Solanum lycopersicum	FooDB	31437929	details
Plant	Abelmoschus esculentus	FooDB	31437929	details
Plant	Moringa oleifera	FooDB	31437929	details
Plant	Pinus edulis	FooDB	31437929	details
Plant	Passiflora edulis	FooDB	31437929	details
Plant	Opuntia macrorhiza	FooDB	31437929	details
Plant	Vigna angularis	FooDB	31437929	details
Plant	Helianthus annuus	FooDB	31437929	details
Plant	Manilkara zapota	FooDB	31437929	details
Plant	Mentha spicata	FooDB	31437929	details
Plant	Cucurbita pepo var. clypeata	FooDB	31437929	details
Plant	Corylus	FooDB	31437929	details
Plant	Malus	FooDB	31437929	details
Plant	Pisum sativum	FooDB	31437929	details
Plant	Sambucus nigra	FooDB	31437929	details
Plant	Allium cepa	FooDB	31437929	details
Plant	Juglans	FooDB	31437929	details
Plant	Petroselinum crispum	FooDB	31437929	details
Plant	Ribes nigrum	FooDB	31437929	details
Plant	Zingiber officinale	FooDB	31437929	details
Plant	Mangifera indica	FooDB	31437929	details
Plant	Chamaemelum nobile	FooDB	31437929	details
Plant	Illicium verum	FooDB	31437929	details
Plant	Laurus nobilis	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Auricularia auricula-judae	FooDB	31437929	details
Plant	Attalea speciosa	FooDB	31437929	details
Plant	Juglans ailanthifolia	FooDB	31437929	details
Plant	Melissa officinalis	FooDB	31437929	details
Plant	Hippophae rhamnoides	FooDB	31437929	details
Plant	Polygonum alpinum	FooDB	31437929	details
Plant	Brassica juncea	FooDB	31437929	details
Plant	Spinacia oleracea	FooDB	31437929	details
Plant	Pediomelum esculentum	FooDB	31437929	details
Plant	Auricularia polytricha	FooDB	31437929	details
Plant	Camellia oleifera	FooDB	31437929	details
Plant	Vaccinium corymbosum	FooDB	31437929	details
Plant	Chrysanthemum coronarium	FooDB	31437929	details
Plant	Eleocharis dulcis	FooDB	31437929	details
Plant	Thymus vulgaris	FooDB	31437929	details
Plant	Actinidia chinensis	FooDB	31437929	details
Plant	Carica papaya	FooDB	31437929	details
Plant	Pimenta dioica	FooDB	31437929	details
Plant	Medicago sativa	FooDB	31437929	details
Plant	Vigna mungo	FooDB	31437929	details
Plant	Rubus arcticus	FooDB	31437929	details
Plant	Agaricus bisporus	FooDB	31437929	details
Plant	Cajanus cajan	FooDB	31437929	details
Plant	Rumex articus	FooDB	31437929	details
Plant	Origanum majorana	FooDB	31437929	details
Plant	Armoracia rusticana	FooDB	31437929	details
Plant	Prunus persica	FooDB	31437929	details
Plant	Hibiscus sabdariffa	FooDB	31437929	details
Plant	Benincasa hispida	FooDB	31437929	details
Plant	Canarium ovatum	FooDB	31437929	details
Plant	Ribes aureum var. villosum	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Brassica oleracea var. gemmifera	FooDB	31437929	details
Plant	Foeniculum vulgare	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Phoenix dactylifera	FooDB	31437929	details
Plant	Vaccinium macrocarpon	FooDB	31437929	details
Plant	Arctium lappa	FooDB	31437929	details
Plant	Brassica oleracea var. gongylodes	FooDB	31437929	details
Plant	Juglans cinerea	FooDB	31437929	details
Plant	Prunus cerasus	FooDB	31437929	details
Plant	Artocarpus altilis	FooDB	31437929	details
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929	details
Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Citrus x paradisi	FooDB	31437929	details
Plant	Vigna unguiculata	FooDB	31437929	details
Plant	Cynara scolymus	FooDB	31437929	details
Plant	Cyathea	FooDB	31437929	details
Plant	Metroxylon sagu	FooDB	31437929	details
Plant	Vitis rotundifolia	FooDB	31437929	details
Plant	Brosimum alicastrum	FooDB	31437929	details
Plant	Ficus carica	FooDB	31437929	details
Plant	Lentinus edodes	FooDB	31437929	details
Plant	Psidium cattleianum	FooDB	31437929	details
Plant	Beta vulgaris var. rubra	FooDB	31437929	details
Plant	Castanea mollissima	FooDB	31437929	details
Plant	Lepidium sativum	FooDB	31437929	details
Plant	Morus	FooDB	31437929	details
Plant	Helianthus tuberosus	FooDB	31437929	details
Plant	Phytolacca americana	FooDB	31437929	details
Plant	Grifola frondosa	FooDB	31437929	details
Plant	Vitis labrusca	FooDB	31437929	details
Plant	Tetragonia tetragonioides	FooDB	31437929	details
Plant	Artemisia vulgaris	FooDB	31437929	details
Plant	Cucumis metuliferus	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Nephelium lappaceum	FooDB	31437929	details
Plant	Myrica	FooDB	31437929	details
Plant	Corylus avellana	FooDB	31437929	details
Plant	Castanea crenata	FooDB	31437929	details
Plant	Litchi chinensis	FooDB	31437929	details
Plant	Juglans regia	FooDB	31437929	details
Plant	Quercus	FooDB	31437929	details
Plant	Trigonella foenum-graecum	FooDB	31437929	details
Plant	Vaccinium angustifolium	FooDB	31437929	details
Plant	Malpighia emarginata	FooDB	31437929	details
Plant	Physalis	FooDB	31437929	details
Plant	Brassica oleracea var. sabauda	FooDB	31437929	details
Plant	Thelesperma	FooDB	31437929	details
Plant	Brassica napus	FooDB	31437929	details
Plant	Asparagus officinalis	FooDB	31437929	details
Plant	Chamerion angustifolium	FooDB	31437929	details
Plant	Levisticum officinale	FooDB	31437929	details
Plant	Pimpinella anisum	FooDB	31437929	details
Plant	Vaccinium elliottii	FooDB	31437929	details
Plant	Artemisia dracunculus	FooDB	31437929	details
Plant	Matricaria recutita	FooDB	31437929	details
Plant	Citrus aurantiifolia	FooDB	31437929	details
Plant	Ziziphus zizyphus	FooDB	31437929	details
Plant	Lactuca sativa	FooDB	31437929	details
Plant	Dimocarpus longan	FooDB	31437929	details
Plant	Eragrostis tef	FooDB	31437929	details
Plant	Salvia hispanica	FooDB	31437929	details
Plant	Pangium edule	FooDB	31437929	details
Plant	Pistacia vera	FooDB	31437929	details
Plant	Cynara cardunculus	FooDB	31437929	details
Plant	Malus pumila	FooDB	31437929	details
Plant	Vitellaria paradoxa	FooDB	31437929	details
Plant	Allium	FooDB	31437929	details
Plant	Brassica oleracea var. viridis	FooDB	31437929	details
Plant	Punica granatum	FooDB	31437929	details
Plant	Agave	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Hedysarum alpinum	FooDB	31437929	details
Plant	Diospyros	FooDB	31437929	details
Plant	Vigna aconitifolia	FooDB	31437929	details
Plant	Amaranthus	FooDB	31437929	details
Plant	Gossypium	FooDB	31437929	details
Plant	Beta vulgaris	FooDB	31437929	details
Plant	Mammea americana	FooDB	31437929	details
Plant	Annona squamosa	FooDB	31437929	details
Plant	Brassica alboglabra	FooDB	31437929	details
Plant	Apium graveolens var. dulce	FooDB	31437929	details
Plant	Vitis	FooDB	31437929	details
Plant	Cucumis sativus	FooDB	31437929	details
Plant	Xanthosoma sagittifolium	FooDB	31437929	details
Plant	Basella alba	FooDB	31437929	details
Plant	Citrus latifolia	FooDB	31437929	details
Plant	Carya illinoinensis	FooDB	31437929	details
Plant	Capsicum baccatum var. baccatum	FooDB	31437929	details
Plant	Byrsonima crassifolia	FooDB	31437929	details
Plant	Ribes rubrum	FooDB	31437929	details
Plant	Capsicum pubescens	FooDB	31437929	details
Plant	Cinnamomum aromaticum	FooDB	31437929	details
Plant	Crateva religiosa	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Portulaca oleracea	FooDB	31437929	details
Plant	Vitis aestivalis	FooDB	31437929	details
Plant	Brassica rapa var. chinensis	FooDB	31437929	details
Plant	Eugenia javanica	FooDB	31437929	details
Plant	Ipomoea batatas	FooDB	31437929	details
Plant	Mentha arvensis	FooDB	31437929	details
Plant	Pastinaca sativa	FooDB	31437929	details
Plant	Chenopodium album	FooDB	31437929	details
Plant	Cucurbita maxima	FooDB	31437929	details
Plant	Psophocarpus tetragonolobus	FooDB	31437929	details
Plant	Vaccinium stamineum	FooDB	31437929	details
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929	details
Plant	Allium ampeloprasum	FooDB	31437929	details
Plant	Brassica oleracea	FooDB	31437929	details
Plant	Sechium edule	FooDB	31437929	details
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929	details
Plant	Grataegosorbus mitschurinii	FooDB	31437929	details
Plant	Diospyros virginiana	FooDB	31437929	details
Plant	Origanum x majoricum	FooDB	31437929	details
Plant	Rubus x loganobaccus	FooDB	31437929	details
Plant	Tragopogon porrifolius	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0006529

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023960

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16218

BioCyc ID

Not Available

BiGG ID

1452075

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477850

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Steinberg SJ, Wang SJ, McGuinness MC, Watkins PA: Human liver-specific very-long-chain acyl-coenzyme A synthetase: cDNA cloning and characterization of a second enzymatically active protein. Mol Genet Metab. 1999 Sep;68(1):32-42. doi: 10.1006/mgme.1999.2883. [PubMed:10479480 ]
Wang Y, Kurdi-Haidar B, Oram JF: LXR-mediated activation of macrophage stearoyl-CoA desaturase generates unsaturated fatty acids that destabilize ABCA1. J Lipid Res. 2004 May;45(5):972-80. doi: 10.1194/jlr.M400011-JLR200. Epub 2004 Feb 16. [PubMed:14967823 ]
Mashek DG, Bornfeldt KE, Coleman RA, Berger J, Bernlohr DA, Black P, DiRusso CC, Farber SA, Guo W, Hashimoto N, Khodiyar V, Kuypers FA, Maltais LJ, Nebert DW, Renieri A, Schaffer JE, Stahl A, Watkins PA, Vasiliou V, Yamamoto TT: Revised nomenclature for the mammalian long-chain acyl-CoA synthetase gene family. J Lipid Res. 2004 Oct;45(10):1958-61. doi: 10.1194/jlr.E400002-JLR200. Epub 2004 Aug 1. [PubMed:15292367 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Trans-Octadec-2-enoyl-CoA (MMDBc0030346)

MOL for #<Metabolite:0x000055b76df06ed0>

3D MOL for #<Metabolite:0x000055b76df06ed0>

3D SDF for #<Metabolite:0x000055b76df06ed0>

3D-SDF for #<Metabolite:0x000055b76df06ed0>

PDB for #<Metabolite:0x000055b76df06ed0>

3D PDB for #<Metabolite:0x000055b76df06ed0>

SMILES for #<Metabolite:0x000055b76df06ed0>

INCHI for #<Metabolite:0x000055b76df06ed0>

Structure for #<Metabolite:0x000055b76df06ed0>

3D Structure for #<Metabolite:0x000055b76df06ed0>