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Showing metabocard for 3-oxo-eicosatrienoyl-CoA (HMDB0304150)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:35:34 UTC
Update Date2021-09-24 07:35:35 UTC
HMDB IDHMDB0304150
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-oxo-eicosatrienoyl-CoA
Description3-oxo-eicosatrienoyl-coa, also known as (11z,14z,17z)-3-oxoeicosatrienoyl-conezyme a(4-) or 3-keto-(11cis,14cis,17cis)-icosatrienoyl-coa(4-), is a member of the class of compounds known as long-chain 3-oxoacyl coas. Long-chain 3-oxoacyl coas are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-oxo-eicosatrienoyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-oxo-eicosatrienoyl-coa can be found in a number of food items such as sourdock, tartary buckwheat, cornmint, and macadamia nut (m. tetraphylla), which makes 3-oxo-eicosatrienoyl-coa a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)


  Mrv1533007131514092D          

 81 83  0  0  1  0            999 V2000
    1.7110   22.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   22.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   23.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   23.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   23.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   23.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   23.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   22.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   22.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   21.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   22.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   27.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2721   28.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   22.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0831   26.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7687   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   21.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   28.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   26.2173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7754   25.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4018   28.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3923   27.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5918   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1198   26.9873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4901   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6146   29.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   21.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   21.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9857   28.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762   27.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9128   28.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   27.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   23.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404   20.2193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4324   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2132   26.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   20.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635   19.7748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6779   25.1153    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5778   23.7323    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4364   23.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7113   23.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   25.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316   23.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017   23.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1849   25.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2959   26.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8194   24.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450   24.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   24.4238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4149   24.7386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167   23.6273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   21.4788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   23.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   24.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9976   25.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5884   25.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7315   26.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202   21.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403   26.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 14 13  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  1  0  0  0
 31 20  1  0  0  0  0
 32 24  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 37 33  2  0  0  0  0
 38 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 34  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 26  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 22  1  4  0  0  0
 43 31  2  0  0  0  0
 44 21  1  4  0  0  0
 44 39  2  0  0  0  0
 45 27  2  0  0  0  0
 45 37  1  0  0  0  0
 46 27  1  0  0  0  0
 46 38  2  0  0  0  0
 47 28  2  0  0  0  0
 47 33  1  0  0  0  0
 48 28  1  0  0  0  0
 48 38  1  0  0  0  0
 40 48  1  1  0  0  0
 49 29  2  0  0  0  0
 50 31  1  0  0  0  0
 51 32  2  0  0  0  0
 34 52  1  6  0  0  0
 36 53  1  6  0  0  0
 54 39  1  0  0  0  0
 62 25  1  0  0  0  0
 63 26  1  0  0  0  0
 64 30  1  0  0  0  0
 64 40  1  0  0  0  0
 35 65  1  1  0  0  0
 67 55  1  0  0  0  0
 67 56  1  0  0  0  0
 67 57  2  0  0  0  0
 67 65  1  0  0  0  0
 68 58  1  0  0  0  0
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 69 60  1  0  0  0  0
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 70 23  1  0  0  0  0
 70 32  1  0  0  0  0
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 34 78  1  1  0  0  0
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 36 80  1  6  0  0  0
 40 81  1  6  0  0  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
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3D MOL for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

HMDB0304150
     RDKit          3D
3-oxo-eicosatrienoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   17.1201    1.1165   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8571    1.8395   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7908    1.6389    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8688    1.0790    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201    0.4825    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    0.5004   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9842   -0.5334   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065   -1.9377   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009   -2.7690   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -3.4022   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9180   -3.3625    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7822   -2.8283    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   -1.4638    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -0.9377    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.4269    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.9813    2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.1856    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -0.0746    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.1358    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    0.7774    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2253   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8072   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0972   -1.9804 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.2458   -3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.3015   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.6574   -2.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.0512   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    3.4126   -1.9434 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8700    1.1126   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.4542   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    0.6644    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.0135    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.2179    1.9036 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8384   -1.1124   -0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0751   -1.3702   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.8865   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1752   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    0.1906   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -0.4912    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    0.6889    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    0.9675    2.2132 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0180   -0.3120    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039    1.3548    3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1995    2.2241    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8015    1.8333    2.0091 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5109    3.1137    2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5844    1.1999    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    1.7372   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7076    1.1813   -1.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5745   -0.1769   -1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8166   -0.7703   -1.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2698   -1.4573   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5137   -2.4274   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1673   -2.8875    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3151   -2.2312    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3831   -2.2789    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3112   -3.2024    2.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4148   -1.4435    1.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4672   -0.5644    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4273   -0.5386   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3654   -1.3377   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7350    0.2818   -2.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5103    0.4619   -3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1757    1.5153   -1.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4847    2.6131   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3083    3.7318   -1.5982 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.6661    4.0696   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4219    5.1400   -1.3478 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.6621    3.0810   -0.0564 O   0  0  0  0  0  1  0  0  0  0  0  0
   16.9399    0.0338   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4540    1.5941   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866    1.2667   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0219    1.6557   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    2.9382   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6697    2.0310    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0389    1.0310    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5358   -0.5720    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143    1.0112    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7931   -2.0642   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9133   -2.3461   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5752   -2.8419   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5024   -4.0206   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779   -2.7348    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1465   -4.4265    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9168   -3.5417    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -0.7705    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -1.4491    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773   -0.9373    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -1.6370    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    1.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    0.4493    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.0185    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.1678    3.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.7379    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -0.7797    3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    0.9688    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    1.7778    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.7912   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.7344   -4.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.1702   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.2270   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5479    2.5670   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.4166    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -2.0699    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1784   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -3.0594   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.1035   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -2.3432   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728    1.1673   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.1316   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    0.2921   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4363   -4.2087    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1324   -2.8697    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3322    0.1009    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7973    0.1251   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5694    0.2084   -4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5374    1.6457   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 52 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 67 70  1  0
 65 50  1  0
 62 53  1  0
 62 56  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 16 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 20100  1  0
 20101  1  0
 24102  1  0
 24103  1  0
 25104  1  0
 25105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 34110  1  1
 35111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 43120  1  0
 47121  1  0
 49122  1  0
 49123  1  0
 50124  1  6
 52125  1  6
 54126  1  0
 58127  1  0
 58128  1  0
 60129  1  0
 63130  1  6
 64131  1  0
 65132  1  1
M  CHG  4  28  -1  33  -1  69  -1  70  -1
M  END
Download

3D SDF for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)


  Mrv1533007131514092D          

 81 83  0  0  1  0            999 V2000
    1.7110   22.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   22.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   23.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   23.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   23.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   23.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   23.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   22.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   22.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   21.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   22.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   27.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2721   28.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   22.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0831   26.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7687   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   21.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   28.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   26.2173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7754   25.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3618   20.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4018   28.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3923   27.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5918   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1198   26.9873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4901   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6146   29.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   21.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   21.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9857   28.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762   27.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9128   28.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   27.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   23.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404   20.2193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4324   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2132   26.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   20.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635   19.7748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6779   25.1153    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5778   23.7323    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4364   23.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7113   23.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   25.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316   23.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017   23.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1849   25.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2959   26.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8194   24.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450   24.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   24.4238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4149   24.7386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5167   23.6273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   21.4788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   23.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   24.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   24.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9976   25.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5884   25.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7315   26.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9403   26.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68 59  2  0  0  0  0
 68 62  1  0  0  0  0
 68 66  1  0  0  0  0
 69 60  1  0  0  0  0
 69 61  2  0  0  0  0
 69 63  1  0  0  0  0
 69 66  1  0  0  0  0
 70 23  1  0  0  0  0
 70 32  1  0  0  0  0
 71  5  1  0  0  0  0
 72  6  1  0  0  0  0
 73  8  1  0  0  0  0
 74  9  1  0  0  0  0
 75 11  1  0  0  0  0
 76 12  1  0  0  0  0
 30 77  1  6  0  0  0
 34 78  1  1  0  0  0
 35 79  1  1  0  0  0
 36 80  1  6  0  0  0
 40 81  1  6  0  0  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <DATABASE_ID>
HMDB0304150

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
DFYFQQXXTCLFNG-UBQHHBPXSA-J

> <FORMULA>
C41H62N7O18P3S

> <MOLECULAR_WEIGHT>
1065.96

> <EXACT_MASS>
1065.310684672

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
103.44767914958769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.2189149219580986

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8950283686989895

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199574831518355

> <JCHEM_PKA_STRONGEST_BASIC>
4.884945056929695

> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006

> <JCHEM_REFRACTIVITY>
278.9955000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

HMDB0304150
     RDKit          3D
3-oxo-eicosatrienoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   17.1201    1.1165   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8571    1.8395   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7908    1.6389    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8688    1.0790    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201    0.4825    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    0.5004   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9842   -0.5334   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065   -1.9377   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009   -2.7690   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -3.4022   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9180   -3.3625    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7822   -2.8283    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   -1.4638    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -0.9377    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    0.4269    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    0.9813    2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.1856    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -0.0746    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.1358    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    0.7774    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2253   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.8072   -0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0972   -1.9804 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.2458   -3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.3015   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.6574   -2.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.0512   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    3.4126   -1.9434 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8700    1.1126   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.4542   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    0.6644    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.0135    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.2179    1.9036 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8384   -1.1124   -0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0751   -1.3702   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -0.8865   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -2.1752   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    0.1906   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -0.4912    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    0.6889    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327    0.9675    2.2132 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0180   -0.3120    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039    1.3548    3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1995    2.2241    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8015    1.8333    2.0091 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5109    3.1137    2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8519    0.8007    3.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5844    1.1999    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    1.7372   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7076    1.1813   -1.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5745   -0.1769   -1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8166   -0.7703   -1.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2698   -1.4573   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5137   -2.4274   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1673   -2.8875    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3151   -2.2312    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3831   -2.2789    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3112   -3.2024    2.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4148   -1.4435    1.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4672   -0.5644    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4273   -0.5386   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3654   -1.3377   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7350    0.2818   -2.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5103    0.4619   -3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1757    1.5153   -1.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4847    2.6131   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3083    3.7318   -1.5982 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.6661    4.0696   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4219    5.1400   -1.3478 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.6621    3.0810   -0.0564 O   0  0  0  0  0  1  0  0  0  0  0  0
   16.9399    0.0338   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4540    1.5941   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866    1.2667   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0219    1.6557   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    2.9382   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6697    2.0310    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0389    1.0310    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5358   -0.5720    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143    1.0112    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9091    1.4807   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6378   -0.3831   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7931   -2.0642   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9133   -2.3461   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5752   -2.8419   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5024   -4.0206   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779   -2.7348    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1465   -4.4265    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -2.7974    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -3.5417    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -0.7705    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -1.4491    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773   -0.9373    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -1.6370    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    1.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    0.4493    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.0185    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.1678    3.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    0.7379    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -0.7797    3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    0.9688    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    1.7778    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.7912   -3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.7344   -4.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.1702   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.2270   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.0966   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    1.1716   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    2.5670   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.4166    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -2.0699    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.1784   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -3.0594   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.1035   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -2.3432   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6162   -0.1316   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    0.2921   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937   -1.3558    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649   -0.4525    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2893    2.2986    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6680    0.2451    3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1642    2.8431   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    1.5771   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2325    1.6948   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6863   -1.5356   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1324   -2.8697    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3322    0.1009    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7973    0.1251   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5374    1.6457   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 12 89  1  0
 13 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  0
 15 95  1  0
 16 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 20100  1  0
 20101  1  0
 24102  1  0
 24103  1  0
 25104  1  0
 25105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 34110  1  1
 35111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 43120  1  0
 47121  1  0
 49122  1  0
 49123  1  0
 50124  1  6
 52125  1  6
 54126  1  0
 58127  1  0
 58128  1  0
 60129  1  0
 63130  1  6
 64131  1  0
 65132  1  1
M  CHG  4  28  -1  33  -1  69  -1  70  -1
M  END
Download

PDB for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.194  41.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.836  40.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.794  40.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.631  41.892   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.871  43.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.673  44.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.236  43.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.038  44.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.399  44.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.639  42.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.076  42.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.315  40.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.118  39.679   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.319  40.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.517  39.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.954  39.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.152  38.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.589  39.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.829  40.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.806  39.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.003  38.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.733  39.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.536  40.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.464  40.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.585  48.253   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.554  42.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.909  51.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.241  53.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.266  41.477   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.022  48.806   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.368  39.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.901  41.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.730  53.238   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.510  48.939   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.314  47.969   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.075  38.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.217  53.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.332  51.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.638  38.434   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.957  50.376   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.315  40.509   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      36.614  55.126   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      15.171  40.232   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      20.440  39.402   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      37.307  52.550   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      35.422  50.663   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      33.437  54.076   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      32.794  51.669   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       7.505  42.998   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.129  37.743   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      10.140  42.583   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      33.998  48.542   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.273  38.019   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.399  36.913   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      29.265  46.882   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      30.945  44.300   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      28.815  44.751   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      27.461  44.741   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.355  47.616   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.752  43.865   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      23.710  44.344   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      28.345  46.732   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      24.992  42.583   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      30.419  50.294   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      31.396  46.431   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      25.471  45.626   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      30.105  45.591   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      26.908  46.179   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      25.231  44.104   0.000  0.00  0.00           P+0
HETATM   70  S   UNK     0      11.099  40.094   0.000  0.00  0.00           S+0
HETATM   71  H   UNK     0       6.308  43.966   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.912  45.902   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.278  46.317   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.597  45.211   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.274  43.136   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.753  40.094   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      29.862  47.275   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      32.832  47.433   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      31.232  49.507   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      21.878  39.955   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      33.489  50.217   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   71                                                  
CONECT    6    5    7   72                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   73                                                  
CONECT    9    8   10   74                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   75                                                  
CONECT   12   11   13   76                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   29                                                       
CONECT   20   21   31                                                       
CONECT   21   20   44                                                       
CONECT   22   23   43                                                       
CONECT   23   22   70                                                       
CONECT   24   29   32                                                       
CONECT   25   30   62                                                       
CONECT   26   41   63                                                       
CONECT   27   45   46                                                       
CONECT   28   47   48                                                       
CONECT   29   19   24   49                                                  
CONECT   30   25   35   64   77                                             
CONECT   31   20   43   50                                                  
CONECT   32   24   51   70                                                  
CONECT   33   37   38   47                                                  
CONECT   34   35   40   52   78                                             
CONECT   35   30   34   65   79                                             
CONECT   36   39   41   53   80                                             
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   54                                                  
CONECT   40   34   48   64   81                                             
CONECT   41    2    3   26   36                                             
CONECT   42   37                                                            
CONECT   43   22   31                                                       
CONECT   44   21   39                                                       
CONECT   45   27   37                                                       
CONECT   46   27   38                                                       
CONECT   47   28   33                                                       
CONECT   48   28   38   40                                                  
CONECT   49   29                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   34                                                            
CONECT   53   36                                                            
CONECT   54   39                                                            
CONECT   55   67                                                            
CONECT   56   67                                                            
CONECT   57   67                                                            
CONECT   58   68                                                            
CONECT   59   68                                                            
CONECT   60   69                                                            
CONECT   61   69                                                            
CONECT   62   25   68                                                       
CONECT   63   26   69                                                       
CONECT   64   30   40                                                       
CONECT   65   35   67                                                       
CONECT   66   68   69                                                       
CONECT   67   55   56   57   65                                             
CONECT   68   58   59   62   66                                             
CONECT   69   60   61   63   66                                             
CONECT   70   23   32                                                       
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   30                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   40                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END
Download

3D PDB for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

COMPND    HMDB0304150
HETATM    1  C1  UNL     1      17.120   1.116  -1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.857   1.839  -0.981  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.791   1.639   0.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.869   1.079   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.620   0.483   0.705  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.176   0.500  -0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.984  -0.533  -1.441  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.206  -1.938  -1.013  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.001  -2.769  -1.144  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.425  -3.402  -0.167  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.918  -3.363   1.220  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.782  -2.828   2.092  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.352  -1.464   1.626  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.212  -0.938   2.511  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.751   0.427   2.042  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.657   0.981   2.882  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.413   0.186   2.985  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.649  -0.075   1.778  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.991  -1.136   1.725  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.553   0.777   0.589  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.638   0.225  -0.439  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.013  -0.807  -0.277  1.00  0.00           O  
HETATM   23  S1  UNL     1       4.437   1.097  -1.980  1.00  0.00           S  
HETATM   24  C21 UNL     1       3.250   0.246  -3.060  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.837   0.302  -2.493  1.00  0.00           C  
HETATM   26  N1  UNL     1       1.382   1.657  -2.361  1.00  0.00           N  
HETATM   27  C23 UNL     1       0.229   2.051  -2.013  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.028   3.413  -1.943  1.00  0.00           O1-
HETATM   29  C24 UNL     1      -0.870   1.113  -1.673  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.311   1.454  -0.239  1.00  0.00           C  
HETATM   31  N2  UNL     1      -2.299   0.664   0.173  1.00  0.00           N  
HETATM   32  C26 UNL     1      -3.185  -0.014   0.595  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.683   0.218   1.904  1.00  0.00           O1-
HETATM   34  C27 UNL     1      -3.838  -1.112  -0.139  1.00  0.00           C  
HETATM   35  O5  UNL     1      -3.075  -1.370  -1.309  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.229  -0.887  -0.589  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.665  -2.175  -1.317  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.258   0.191  -1.677  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.229  -0.491   0.434  1.00  0.00           C  
HETATM   40  O6  UNL     1      -6.002   0.689   1.093  1.00  0.00           O  
HETATM   41  P1  UNL     1      -7.233   0.968   2.213  1.00  0.00           P  
HETATM   42  O7  UNL     1      -8.018  -0.312   2.378  1.00  0.00           O  
HETATM   43  O8  UNL     1      -6.604   1.355   3.735  1.00  0.00           O  
HETATM   44  O9  UNL     1      -8.199   2.224   1.624  1.00  0.00           O  
HETATM   45  P2  UNL     1      -9.802   1.833   2.009  1.00  0.00           P  
HETATM   46  O10 UNL     1     -10.511   3.114   2.367  1.00  0.00           O  
HETATM   47  O11 UNL     1      -9.852   0.801   3.324  1.00  0.00           O  
HETATM   48  O12 UNL     1     -10.584   1.200   0.650  1.00  0.00           O  
HETATM   49  C32 UNL     1     -10.028   1.737  -0.530  1.00  0.00           C  
HETATM   50  C33 UNL     1     -10.708   1.181  -1.748  1.00  0.00           C  
HETATM   51  O13 UNL     1     -10.575  -0.177  -1.794  1.00  0.00           O  
HETATM   52  C34 UNL     1     -11.817  -0.770  -1.975  1.00  0.00           C  
HETATM   53  N3  UNL     1     -12.270  -1.457  -0.784  1.00  0.00           N  
HETATM   54  C35 UNL     1     -11.514  -2.427  -0.211  1.00  0.00           C  
HETATM   55  N4  UNL     1     -12.167  -2.887   0.865  1.00  0.00           N  
HETATM   56  C36 UNL     1     -13.315  -2.231   0.984  1.00  0.00           C  
HETATM   57  C37 UNL     1     -14.383  -2.279   1.889  1.00  0.00           C  
HETATM   58  N5  UNL     1     -14.311  -3.202   2.951  1.00  0.00           N  
HETATM   59  N6  UNL     1     -15.415  -1.443   1.697  1.00  0.00           N  
HETATM   60  C38 UNL     1     -15.467  -0.564   0.675  1.00  0.00           C  
HETATM   61  N7  UNL     1     -14.427  -0.539  -0.181  1.00  0.00           N  
HETATM   62  C39 UNL     1     -13.365  -1.338  -0.057  1.00  0.00           C  
HETATM   63  C40 UNL     1     -12.735   0.282  -2.480  1.00  0.00           C  
HETATM   64  O14 UNL     1     -12.510   0.462  -3.865  1.00  0.00           O  
HETATM   65  C41 UNL     1     -12.176   1.515  -1.800  1.00  0.00           C  
HETATM   66  O15 UNL     1     -12.485   2.613  -2.559  1.00  0.00           O  
HETATM   67  P3  UNL     1     -13.308   3.732  -1.598  1.00  0.00           P  
HETATM   68  O16 UNL     1     -14.666   4.070  -2.213  1.00  0.00           O  
HETATM   69  O17 UNL     1     -12.422   5.140  -1.348  1.00  0.00           O1-
HETATM   70  O18 UNL     1     -13.662   3.081  -0.056  1.00  0.00           O1-
HETATM   71  H1  UNL     1      16.940   0.034  -1.590  1.00  0.00           H  
HETATM   72  H2  UNL     1      17.454   1.594  -2.412  1.00  0.00           H  
HETATM   73  H3  UNL     1      17.887   1.267  -0.704  1.00  0.00           H  
HETATM   74  H4  UNL     1      15.022   1.656  -1.619  1.00  0.00           H  
HETATM   75  H5  UNL     1      16.129   2.938  -1.158  1.00  0.00           H  
HETATM   76  H6  UNL     1      16.670   2.031   1.021  1.00  0.00           H  
HETATM   77  H7  UNL     1      15.039   1.031   2.262  1.00  0.00           H  
HETATM   78  H8  UNL     1      13.536  -0.572   1.149  1.00  0.00           H  
HETATM   79  H9  UNL     1      12.814   1.011   1.366  1.00  0.00           H  
HETATM   80  H10 UNL     1      12.909   1.481  -1.125  1.00  0.00           H  
HETATM   81  H11 UNL     1      12.638  -0.383  -2.485  1.00  0.00           H  
HETATM   82  H12 UNL     1      13.793  -2.064  -0.110  1.00  0.00           H  
HETATM   83  H13 UNL     1      13.913  -2.346  -1.833  1.00  0.00           H  
HETATM   84  H14 UNL     1      11.575  -2.842  -2.164  1.00  0.00           H  
HETATM   85  H15 UNL     1      10.502  -4.021  -0.353  1.00  0.00           H  
HETATM   86  H16 UNL     1      12.778  -2.735   1.422  1.00  0.00           H  
HETATM   87  H17 UNL     1      12.146  -4.427   1.576  1.00  0.00           H  
HETATM   88  H18 UNL     1      11.173  -2.797   3.115  1.00  0.00           H  
HETATM   89  H19 UNL     1       9.917  -3.542   2.008  1.00  0.00           H  
HETATM   90  H20 UNL     1      11.230  -0.771   1.715  1.00  0.00           H  
HETATM   91  H21 UNL     1      10.045  -1.449   0.571  1.00  0.00           H  
HETATM   92  H22 UNL     1       9.577  -0.937   3.536  1.00  0.00           H  
HETATM   93  H23 UNL     1       8.377  -1.637   2.373  1.00  0.00           H  
HETATM   94  H24 UNL     1       9.650   1.100   2.214  1.00  0.00           H  
HETATM   95  H25 UNL     1       8.603   0.449   0.959  1.00  0.00           H  
HETATM   96  H26 UNL     1       7.439   2.019   2.496  1.00  0.00           H  
HETATM   97  H27 UNL     1       8.016   1.168   3.926  1.00  0.00           H  
HETATM   98  H28 UNL     1       5.747   0.738   3.726  1.00  0.00           H  
HETATM   99  H29 UNL     1       6.609  -0.780   3.525  1.00  0.00           H  
HETATM  100  H30 UNL     1       6.512   0.969   0.086  1.00  0.00           H  
HETATM  101  H31 UNL     1       5.168   1.778   0.885  1.00  0.00           H  
HETATM  102  H32 UNL     1       3.548  -0.791  -3.226  1.00  0.00           H  
HETATM  103  H33 UNL     1       3.223   0.734  -4.054  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.819  -0.170  -1.480  1.00  0.00           H  
HETATM  105  H35 UNL     1       1.182  -0.227  -3.213  1.00  0.00           H  
HETATM  106  H36 UNL     1      -0.470   0.097  -1.712  1.00  0.00           H  
HETATM  107  H37 UNL     1      -1.724   1.172  -2.356  1.00  0.00           H  
HETATM  108  H38 UNL     1      -1.548   2.567  -0.240  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.375   1.417   0.407  1.00  0.00           H  
HETATM  110  H40 UNL     1      -3.805  -2.070   0.442  1.00  0.00           H  
HETATM  111  H41 UNL     1      -3.432  -2.178  -1.763  1.00  0.00           H  
HETATM  112  H42 UNL     1      -5.136  -3.059  -0.878  1.00  0.00           H  
HETATM  113  H43 UNL     1      -5.496  -2.104  -2.401  1.00  0.00           H  
HETATM  114  H44 UNL     1      -6.741  -2.343  -1.140  1.00  0.00           H  
HETATM  115  H45 UNL     1      -4.973   1.167  -1.283  1.00  0.00           H  
HETATM  116  H46 UNL     1      -4.616  -0.132  -2.505  1.00  0.00           H  
HETATM  117  H47 UNL     1      -6.297   0.292  -2.092  1.00  0.00           H  
HETATM  118  H48 UNL     1      -6.294  -1.356   1.161  1.00  0.00           H  
HETATM  119  H49 UNL     1      -7.265  -0.452   0.005  1.00  0.00           H  
HETATM  120  H50 UNL     1      -6.289   2.299   3.776  1.00  0.00           H  
HETATM  121  H51 UNL     1     -10.668   0.245   3.364  1.00  0.00           H  
HETATM  122  H52 UNL     1     -10.164   2.843  -0.511  1.00  0.00           H  
HETATM  123  H53 UNL     1      -8.932   1.577  -0.547  1.00  0.00           H  
HETATM  124  H54 UNL     1     -10.232   1.695  -2.630  1.00  0.00           H  
HETATM  125  H55 UNL     1     -11.686  -1.536  -2.767  1.00  0.00           H  
HETATM  126  H56 UNL     1     -10.547  -2.820  -0.505  1.00  0.00           H  
HETATM  127  H57 UNL     1     -14.436  -4.209   2.771  1.00  0.00           H  
HETATM  128  H58 UNL     1     -14.132  -2.870   3.910  1.00  0.00           H  
HETATM  129  H59 UNL     1     -16.332   0.101   0.558  1.00  0.00           H  
HETATM  130  H60 UNL     1     -13.797   0.125  -2.359  1.00  0.00           H  
HETATM  131  H61 UNL     1     -11.569   0.208  -4.017  1.00  0.00           H  
HETATM  132  H62 UNL     1     -12.537   1.646  -0.783  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    4   76
CONECT    4    5   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19   19   20
CONECT   20   21  100  101
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  102  103
CONECT   25   26  104  105
CONECT   26   27   27
CONECT   27   28   29
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32   32
CONECT   32   33   34
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37   38   39
CONECT   37  112  113  114
CONECT   38  115  116  117
CONECT   39   40  118  119
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  120
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  121
CONECT   48   49
CONECT   49   50  122  123
CONECT   50   51   65  124
CONECT   51   52
CONECT   52   53   63  125
CONECT   53   54   62
CONECT   54   55   55  126
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  127  128
CONECT   59   60   60
CONECT   60   61  129
CONECT   61   62   62
CONECT   63   64   65  130
CONECT   64  131
CONECT   65   66  132
CONECT   66   67
CONECT   67   68   68   69   70
END
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SMILES for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
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INCHI for HMDB0304150 (3-oxo-eicosatrienoyl-CoA)

InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(11Z,14Z,17Z)-3-Oxoeicosatrienoyl-CoAChEBI
(11Z,14Z,17Z)-3-Oxoeicosatrienoyl-CoA(4-)ChEBI
(11Z,14Z,17Z)-3-Oxoeicosatrienoyl-conezyme a(4-)ChEBI
(11Z,14Z,17Z)-3-Oxoicosatrienoyl-conezyme a(4-)ChEBI
3-Keto-(11cis,14cis,17cis)-icosatrienoyl-CoA(4-)ChEBI
3-Keto-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-)ChEBI
3-Keto-(11Z,14Z,17Z)-icosatrienoyl-CoA(4-)ChEBI
3-oxo-(11Z,14Z,17Z)-Eicosatrienoyl-CoA(4-)ChEBI
3-oxo-(11Z,14Z,17Z)-Icosatrienoyl-coenzyme A(4-)ChEBI
3-oxo-C20:3(N-3)-CoA(4-)ChEBI
Chemical FormulaC41H62N7O18P3S
Average Molecular Weight1065.96
Monoisotopic Molecular Weight1065.310684672
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
InChI KeyDFYFQQXXTCLFNG-UBQHHBPXSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Alkyl phosphate
  • N-acyl-amine
  • 1,3-dicarbonyl compound
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • Fatty amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carboxamide group
  • Ketone
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.92ALOGPS
logP2.22ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area399 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity279 m³·mol⁻¹ChemAxon
Polarizability103.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+299.07232859911
AllCCS[M+H-H2O]+299.60932859911
AllCCS[M+Na]+298.37732859911
AllCCS[M+NH4]+298.53832859911
AllCCS[M-H]-321.80132859911
AllCCS[M+Na-2H]-327.74132859911
AllCCS[M+HCOO]-334.18632859911
DeepCCS[M-2H]-283.20730932474
DeepCCS[M+Na]+257.22930932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030456
KNApSAcK IDNot Available
Chemspider ID29368164
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71581047
PDB IDNot Available
ChEBI ID74054
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available