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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:14:47 UTC

Update Date

2021-09-26 22:58:10 UTC

HMDB ID

HMDB0248076

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate, also known as N-(6-hydroxy-9-{[2-(octadeca-6,9,12-trienoyloxy)ethoxy]methyl}-9H-purin-2-yl)octadeca-6,9,12-trienimidate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[2-[[(6z,9z,12z)-octadeca-6,9,12-trienoyl]amino]-6-oxo-3h-purin-9-yl]methoxy]ethyl (6z,9z,12z)-octadeca-6,9,12-trienoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103152D          

 54 55  0  0  0  0            999 V2000
  -14.2198   -1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6677   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8608   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3087   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5018   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9497   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1428   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5907    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2936    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5486    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965    3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404    5.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5335    4.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2785    4.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306    3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    3.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1739    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0248076
     RDKit          3D
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]metho...
121122  0  0  0  0  0  0  0  0999 V2000
  -17.3806   -1.3640   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2381   -1.8825   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0349   -2.0818   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8960   -2.6009   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6180   -2.7987   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0603   -1.4947   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5279   -0.3138   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8883    0.9334   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7397    0.5882    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4970    0.9098    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396    1.7016   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238    2.9734   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3286    3.3196    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146    4.5934    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552    4.3931    2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    3.5485    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110    4.0154    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    3.1626    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    2.5457    0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    3.0726   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.3418   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.7183   -0.8584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    1.0172   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.9257   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.2171   -2.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.1570   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.3441   -0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.2230    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.3672    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.5603    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.9304    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.3549    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.4843    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -1.3534    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.7912    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.8207    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -3.7072    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -2.5992   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919   -2.7585   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831   -2.9790   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012   -3.1328   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369   -2.9200   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506   -3.8037   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338   -3.4466    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -2.0527    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244   -1.1266    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9802    0.3160    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258    1.0986    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476    2.5696    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152    3.2036   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464    2.8652   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.5671   -3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4805   -4.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.2525   -3.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2238   -1.0044   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0338   -0.5085   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7133   -2.1577   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9180   -1.0865   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4166   -2.8335   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9030   -1.1851   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3769   -2.9204    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1969   -3.6043   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.9278   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8513   -3.3413   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511   -3.4284    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -1.5121    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3698   -0.1733   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6561    1.4947    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6796    1.5562   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9729   -0.0060    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478    0.5700    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    1.9512   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205    1.0880   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    3.6455   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7160    2.6416    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    5.1663    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    5.2301    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1838    5.3836    2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    3.8805    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    3.4959    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    2.4753    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    5.0847    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    4.0034   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    3.5977   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.7448   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.1530    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.6895    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    2.6931    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.4232   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    1.4821    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.4349    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -3.1711    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -2.6299    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -4.0393    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -4.8400    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -4.6656    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.7976    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -2.5778   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103152D          

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M  END
> <DATABASE_ID>
HMDB0248076

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)46-44-47-42-41(43(52)48-44)45-37-49(42)38-53-35-36-54-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37H,3-10,15-16,21-22,27-36,38H2,1-2H3,(H2,46,47,48,50,52)

> <INCHI_KEY>
ZADXXOXCDHZDIX-UHFFFAOYSA-N

> <FORMULA>
C44H67N5O5

> <MOLECULAR_WEIGHT>
746.05

> <EXACT_MASS>
745.514220277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.63680945974524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(octadeca-6,9,12-trienamido)-6-oxo-6,9-dihydro-1H-purin-9-yl]methoxy}ethyl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
11.389601186666669

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.827641811598163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.028745726222544

> <JCHEM_PKA_STRONGEST_BASIC>
0.4742432880985675

> <JCHEM_POLAR_SURFACE_AREA>
123.91

> <JCHEM_REFRACTIVITY>
227.64550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(octadeca-6,9,12-trienamido)-6-oxo-1H-purin-9-yl]methoxy}ethyl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248076
     RDKit          3D
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]metho...
121122  0  0  0  0  0  0  0  0999 V2000
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   12.6338   -3.4466    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -2.0527    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244   -1.1266    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9802    0.3160    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258    1.0986    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476    2.5696    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152    3.2036   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464    2.8652   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.5671   -3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4805   -4.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.2525   -3.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2238   -1.0044   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0338   -0.5085   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7133   -2.1577   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9180   -1.0865   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4166   -2.8335   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9030   -1.1851   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3769   -2.9204    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1969   -3.6043   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.9278   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8513   -3.3413   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511   -3.4284    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -1.5121    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3698   -0.1733   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6561    1.4947    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6796    1.5562   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9729   -0.0060    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478    0.5700    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    1.9512   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205    1.0880   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    3.6455   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7160    2.6416    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    5.1663    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    5.2301    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1838    5.3836    2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    3.8805    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    3.4959    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    2.4753    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    5.0847    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    4.0034   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    3.5977   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.7448   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.1530    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.6895    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    2.6931    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.4232   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    1.4821    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.4349    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -3.1711    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -2.6299    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -4.0393    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -4.8400    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -4.6656    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.7976    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -2.5778   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -1.6008    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0569   -2.6842    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665   -3.0569   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -2.3640   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -4.1427   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366   -1.9072   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -4.7827   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -4.1178    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7274   -3.5547    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   -1.8051    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2363   -1.3772    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6683    0.6469    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    0.5031    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3634    0.8454    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7006    0.7526   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8000    2.9777    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779    2.7942    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8500    2.7602   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    4.2924   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5363    2.7340   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3840    3.6454   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328    1.9207   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    2.7444   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
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 13 14  1  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -26.544  -2.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.513  -1.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.007  -2.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.976  -0.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.470  -1.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.440  -0.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.933  -0.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.903   0.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.379   2.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.348   3.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.824   4.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.794   5.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.287   5.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.257   6.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.733   8.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.702   9.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.196   9.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.720   7.591   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.750   6.446   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -10.214   7.271   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -9.738   5.806   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -8.231   5.486   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.755   4.021   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.786   2.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.292   3.197   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.323   2.052   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0     -10.768   4.661   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -8.016   1.543   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.510   1.863   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -6.349   3.395   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.015   4.165   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.681   3.395   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.348   4.165   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.014   3.395   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.320   4.165   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.653   3.395   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.653   1.855   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.987   4.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.321   3.395   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.655   4.165   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.988   3.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.322   4.165   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.656   3.395   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.989   4.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.323   3.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.323   1.855   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.657   1.085   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.990   1.855   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.324   1.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.658   1.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.991   1.085   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.325   1.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.659   1.085   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.992   1.855   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21                                                       
CONECT   28   24   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

COMPND    HMDB0248076
HETATM    1  C1  UNL     1     -17.381  -1.364  -0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.238  -1.882  -1.627  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.035  -2.082  -0.699  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.896  -2.601  -1.511  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.618  -2.799  -0.753  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.060  -1.495  -0.321  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.528  -0.314  -0.635  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.888   0.933  -0.135  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.740   0.588   0.716  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.497   0.910   0.516  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.040   1.702  -0.653  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.424   2.973  -0.239  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.329   3.320   1.031  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.715   4.593   1.450  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.555   4.393   2.353  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.452   3.549   1.808  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.911   4.015   0.501  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.766   3.163   0.104  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.138   2.546   0.971  1.00  0.00           O  
HETATM   20  N1  UNL     1      -3.418   3.073  -1.252  1.00  0.00           N  
HETATM   21  C19 UNL     1      -2.267   2.342  -1.688  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.426   1.718  -0.858  1.00  0.00           N  
HETATM   23  C20 UNL     1      -0.340   1.017  -1.227  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.064   0.926  -2.592  1.00  0.00           C  
HETATM   25  N3  UNL     1       1.049   0.217  -2.703  1.00  0.00           N  
HETATM   26  C22 UNL     1       1.516  -0.157  -1.478  1.00  0.00           C  
HETATM   27  N4  UNL     1       0.656   0.344  -0.605  1.00  0.00           N  
HETATM   28  C23 UNL     1       0.745   0.223   0.868  1.00  0.00           C  
HETATM   29  O2  UNL     1       1.324   1.367   1.363  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.619   1.560   1.046  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.677   0.930   1.851  1.00  0.00           C  
HETATM   32  O3  UNL     1       3.886  -0.355   2.075  1.00  0.00           O  
HETATM   33  C26 UNL     1       4.211  -1.484   1.385  1.00  0.00           C  
HETATM   34  O4  UNL     1       4.368  -1.353   0.156  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.379  -2.791   2.028  1.00  0.00           C  
HETATM   36  C28 UNL     1       5.059  -3.821   1.233  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.465  -3.707   0.834  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.896  -2.599  -0.055  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.392  -2.759  -0.353  1.00  0.00           C  
HETATM   40  C32 UNL     1       8.783  -2.979  -1.600  1.00  0.00           C  
HETATM   41  C33 UNL     1      10.201  -3.133  -1.944  1.00  0.00           C  
HETATM   42  C34 UNL     1      11.037  -2.920  -0.739  1.00  0.00           C  
HETATM   43  C35 UNL     1      11.851  -3.804  -0.198  1.00  0.00           C  
HETATM   44  C36 UNL     1      12.634  -3.447   1.013  1.00  0.00           C  
HETATM   45  C37 UNL     1      12.293  -2.053   1.377  1.00  0.00           C  
HETATM   46  C38 UNL     1      13.224  -1.127   1.361  1.00  0.00           C  
HETATM   47  C39 UNL     1      12.980   0.316   1.714  1.00  0.00           C  
HETATM   48  C40 UNL     1      13.326   1.099   0.450  1.00  0.00           C  
HETATM   49  C41 UNL     1      13.148   2.570   0.598  1.00  0.00           C  
HETATM   50  C42 UNL     1      13.515   3.204  -0.729  1.00  0.00           C  
HETATM   51  C43 UNL     1      14.946   2.865  -1.060  1.00  0.00           C  
HETATM   52  C44 UNL     1      -0.933   1.567  -3.453  1.00  0.00           C  
HETATM   53  O5  UNL     1      -0.683   1.480  -4.673  1.00  0.00           O  
HETATM   54  N5  UNL     1      -1.996   2.252  -3.025  1.00  0.00           N  
HETATM   55  H1  UNL     1     -18.224  -1.004  -1.437  1.00  0.00           H  
HETATM   56  H2  UNL     1     -17.034  -0.509  -0.203  1.00  0.00           H  
HETATM   57  H3  UNL     1     -17.713  -2.158  -0.109  1.00  0.00           H  
HETATM   58  H4  UNL     1     -15.918  -1.087  -2.352  1.00  0.00           H  
HETATM   59  H5  UNL     1     -16.417  -2.834  -2.129  1.00  0.00           H  
HETATM   60  H6  UNL     1     -14.903  -1.185  -0.112  1.00  0.00           H  
HETATM   61  H7  UNL     1     -15.377  -2.920   0.020  1.00  0.00           H  
HETATM   62  H8  UNL     1     -14.197  -3.604  -1.923  1.00  0.00           H  
HETATM   63  H9  UNL     1     -13.688  -1.928  -2.379  1.00  0.00           H  
HETATM   64  H10 UNL     1     -11.851  -3.341  -1.373  1.00  0.00           H  
HETATM   65  H11 UNL     1     -12.751  -3.428   0.158  1.00  0.00           H  
HETATM   66  H12 UNL     1     -11.157  -1.512   0.333  1.00  0.00           H  
HETATM   67  H13 UNL     1     -13.370  -0.173  -1.292  1.00  0.00           H  
HETATM   68  H14 UNL     1     -12.656   1.495   0.507  1.00  0.00           H  
HETATM   69  H15 UNL     1     -11.680   1.556  -0.999  1.00  0.00           H  
HETATM   70  H16 UNL     1     -10.973  -0.006   1.635  1.00  0.00           H  
HETATM   71  H17 UNL     1      -8.748   0.570   1.253  1.00  0.00           H  
HETATM   72  H18 UNL     1      -9.850   1.951  -1.365  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.320   1.088  -1.277  1.00  0.00           H  
HETATM   74  H20 UNL     1      -8.035   3.645  -0.988  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.716   2.642   1.792  1.00  0.00           H  
HETATM   76  H22 UNL     1      -8.543   5.166   1.969  1.00  0.00           H  
HETATM   77  H23 UNL     1      -7.480   5.230   0.563  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.184   5.384   2.718  1.00  0.00           H  
HETATM   79  H25 UNL     1      -6.919   3.880   3.286  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.595   3.496   2.532  1.00  0.00           H  
HETATM   81  H27 UNL     1      -5.784   2.475   1.669  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.569   5.085   0.611  1.00  0.00           H  
HETATM   83  H29 UNL     1      -5.713   4.003  -0.276  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.975   3.598  -1.971  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.407  -0.745  -1.361  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.289   0.153   1.264  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.301  -0.689   1.169  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.793   2.693   1.139  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.794   1.423  -0.071  1.00  0.00           H  
HETATM   90  H36 UNL     1       4.652   1.482   1.513  1.00  0.00           H  
HETATM   91  H37 UNL     1       3.581   1.435   2.898  1.00  0.00           H  
HETATM   92  H38 UNL     1       3.338  -3.171   2.289  1.00  0.00           H  
HETATM   93  H39 UNL     1       4.918  -2.630   3.034  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.477  -4.039   0.260  1.00  0.00           H  
HETATM   95  H41 UNL     1       4.939  -4.840   1.752  1.00  0.00           H  
HETATM   96  H42 UNL     1       6.733  -4.666   0.259  1.00  0.00           H  
HETATM   97  H43 UNL     1       7.176  -3.798   1.716  1.00  0.00           H  
HETATM   98  H44 UNL     1       6.396  -2.578  -1.027  1.00  0.00           H  
HETATM   99  H45 UNL     1       6.816  -1.601   0.461  1.00  0.00           H  
HETATM  100  H46 UNL     1       9.057  -2.684   0.475  1.00  0.00           H  
HETATM  101  H47 UNL     1       8.067  -3.057  -2.424  1.00  0.00           H  
HETATM  102  H48 UNL     1      10.530  -2.364  -2.690  1.00  0.00           H  
HETATM  103  H49 UNL     1      10.388  -4.143  -2.385  1.00  0.00           H  
HETATM  104  H50 UNL     1      10.937  -1.907  -0.294  1.00  0.00           H  
HETATM  105  H51 UNL     1      11.954  -4.783  -0.619  1.00  0.00           H  
HETATM  106  H52 UNL     1      12.335  -4.118   1.836  1.00  0.00           H  
HETATM  107  H53 UNL     1      13.727  -3.555   0.853  1.00  0.00           H  
HETATM  108  H54 UNL     1      11.290  -1.805   1.660  1.00  0.00           H  
HETATM  109  H55 UNL     1      14.236  -1.377   1.086  1.00  0.00           H  
HETATM  110  H56 UNL     1      13.668   0.647   2.504  1.00  0.00           H  
HETATM  111  H57 UNL     1      11.953   0.503   2.034  1.00  0.00           H  
HETATM  112  H58 UNL     1      14.363   0.845   0.178  1.00  0.00           H  
HETATM  113  H59 UNL     1      12.701   0.753  -0.405  1.00  0.00           H  
HETATM  114  H60 UNL     1      13.800   2.978   1.375  1.00  0.00           H  
HETATM  115  H61 UNL     1      12.078   2.794   0.841  1.00  0.00           H  
HETATM  116  H62 UNL     1      12.850   2.760  -1.524  1.00  0.00           H  
HETATM  117  H63 UNL     1      13.334   4.292  -0.634  1.00  0.00           H  
HETATM  118  H64 UNL     1      15.536   2.734  -0.134  1.00  0.00           H  
HETATM  119  H65 UNL     1      15.384   3.645  -1.739  1.00  0.00           H  
HETATM  120  H66 UNL     1      14.933   1.921  -1.657  1.00  0.00           H  
HETATM  121  H67 UNL     1      -2.660   2.744  -3.681  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   13   74
CONECT   13   14   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   19   20
CONECT   20   21   84
CONECT   21   22   22   54
CONECT   22   23
CONECT   23   24   24   27
CONECT   24   25   52
CONECT   25   26   26
CONECT   26   27   85
CONECT   27   28
CONECT   28   29   86   87
CONECT   29   30
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40   40  100
CONECT   40   41  101
CONECT   41   42  102  103
CONECT   42   43   43  104
CONECT   43   44  105
CONECT   44   45  106  107
CONECT   45   46   46  108
CONECT   46   47  109
CONECT   47   48  110  111
CONECT   48   49  112  113
CONECT   49   50  114  115
CONECT   50   51  116  117
CONECT   51  118  119  120
CONECT   52   53   53   54
CONECT   54  121
END

HMDB0248076
     RDKit          3D
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]metho...
121122  0  0  0  0  0  0  0  0999 V2000
  -17.3806   -1.3640   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2381   -1.8825   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0349   -2.0818   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8960   -2.6009   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6180   -2.7987   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0603   -1.4947   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5279   -0.3138   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8883    0.9334   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7397    0.5882    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4970    0.9098    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396    1.7016   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238    2.9734   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3286    3.3196    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146    4.5934    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552    4.3931    2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    3.5485    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110    4.0154    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    3.1626    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    2.5457    0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    3.0726   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    2.3418   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    1.7183   -0.8584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    1.0172   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.9257   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.2171   -2.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.1570   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.3441   -0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.2230    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.3672    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.5603    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.9304    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.3549    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.4843    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -1.3534    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.7912    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.8207    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -3.7072    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -2.5992   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919   -2.7585   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831   -2.9790   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012   -3.1328   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369   -2.9200   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506   -3.8037   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338   -3.4466    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -2.0527    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244   -1.1266    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9802    0.3160    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258    1.0986    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476    2.5696    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152    3.2036   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464    2.8652   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.5671   -3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4805   -4.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.2525   -3.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2238   -1.0044   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0338   -0.5085   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7133   -2.1577   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9180   -1.0865   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4166   -2.8335   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9030   -1.1851   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3769   -2.9204    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1969   -3.6043   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6882   -1.9278   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8513   -3.3413   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511   -3.4284    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -1.5121    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3698   -0.1733   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6561    1.4947    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6796    1.5562   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9729   -0.0060    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478    0.5700    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    1.9512   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205    1.0880   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    3.6455   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7160    2.6416    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    5.1663    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    5.2301    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9751    3.5977   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.7448   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3010   -0.6895    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    2.6931    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.4232   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    1.4821    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9181   -2.6299    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -4.0393    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -4.8400    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -4.6656    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.7976    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -2.5778   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -1.6008    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0569   -2.6842    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665   -3.0569   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -2.3640   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -4.1427   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366   -1.9072   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540   -4.7827   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -4.1178    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7274   -3.5547    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   -1.8051    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2363   -1.3772    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6683    0.6469    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    0.5031    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3634    0.8454    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7006    0.7526   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8000    2.9777    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779    2.7942    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8500    2.7602   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    4.2924   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5363    2.7340   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3840    3.6454   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328    1.9207   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    2.7444   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid	Generator
N-(6-Hydroxy-9-{[2-(octadeca-6,9,12-trienoyloxy)ethoxy]methyl}-9H-purin-2-yl)octadeca-6,9,12-trienimidate	HMDB

Chemical Formula

C₄₄H₆₇N₅O₅

Average Molecular Weight

746.05

Monoisotopic Molecular Weight

745.514220277

IUPAC Name

2-{[2-(octadeca-6,9,12-trienamido)-6-oxo-6,9-dihydro-1H-purin-9-yl]methoxy}ethyl octadeca-6,9,12-trienoate

Traditional Name

2-{[2-(octadeca-6,9,12-trienamido)-6-oxo-1H-purin-9-yl]methoxy}ethyl octadeca-6,9,12-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1

InChI Identifier

InChI=1S/C44H67N5O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)46-44-47-42-41(43(52)48-44)45-37-49(42)38-53-35-36-54-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37H,3-10,15-16,21-22,27-36,38H2,1-2H3,(H2,46,47,48,50,52)

InChI Key

ZADXXOXCDHZDIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Hypoxanthine
6-oxopurine
Purine
Imidazopyrimidine
N-arylamide
Pyrimidone
Fatty acid ester
Pyrimidine
N-substituted imidazole
Fatty amide
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
Secondary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.7	ALOGPS
logP	11.39	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.91 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	227.65 m³·mol⁻¹	ChemAxon
Polarizability	89.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	275.013	30932474
DeepCCS	[M-H]-	272.618	30932474
DeepCCS	[M-2H]-	305.503	30932474
DeepCCS	[M+Na]+	280.926	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1	6037.8	Standard polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1	5318.1	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1	5749.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)[NH]C2=O	5470.8	Semi standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)[NH]C2=O	5325.2	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)[NH]C2=O	6120.8	Standard polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C	5840.4	Semi standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C	5220.8	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C	6284.1	Standard polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,2TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5586.7	Semi standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,2TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5226.6	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,2TMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5771.3	Standard polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C(C)(C)C)[NH]C2=O	5626.4	Semi standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C(C)(C)C)[NH]C2=O	5426.3	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #1	CCCCCC=CCC=CCC=CCCCCC(=O)OCCOCN1C=NC2=C1N=C(N(C(=O)CCCCC=CCC=CCC=CCCCCC)[Si](C)(C)C(C)(C)C)[NH]C2=O	6070.4	Standard polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C(C)(C)C	5958.5	Semi standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C(C)(C)C	5362.5	Standard non polar	33892256
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate,1TBDMS,isomer #2	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC)C(=O)N1[Si](C)(C)C(C)(C)C	6199.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 10V, Positive-QTOF	splash10-0002-0000002900-790217567267708890bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 20V, Positive-QTOF	splash10-00fs-2000109500-9b0c5e3175380f9feede	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 40V, Positive-QTOF	splash10-0a4i-0000009100-d95bde45ed89ae3f7f16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 10V, Negative-QTOF	splash10-0006-0000000900-2bdceb36bf5a1b73d1e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 20V, Negative-QTOF	splash10-0006-2080710900-d8a47bec41f89643f076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 40V, Negative-QTOF	splash10-03di-3146924100-b6fac9ac7079de01983e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

476822

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (HMDB0248076)

MOL for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

3D MOL for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

3D SDF for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

3D-SDF for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

PDB for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

3D PDB for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

SMILES for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

INCHI for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

Structure for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

3D Structure for HMDB0248076 (2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra