Hmdb loader

Showing metabocard for trans-2-Enoyl-OPC4-CoA (HMDB0011120)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-16 22:34:20 UTC
Update Date2022-03-07 02:51:03 UTC
HMDB IDHMDB0011120
Secondary Accession Numbers
  • HMDB11120
Metabolite Identification
Common Nametrans-2-Enoyl-OPC4-CoA
Descriptiontrans-2-Enoyl-OPC4-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, trans-2-enoyl-OPC4-CoA is considered to be a fatty ester lipid molecule. trans-2-Enoyl-OPC4-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582752870
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)


  Mrv0541 02241201192D          

 65 68  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5421  -10.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5528  -10.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5957  -10.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1702  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -12.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -11.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4833   -9.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0440  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -9.4347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -8.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6070   -9.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1676  -10.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4521   -9.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1691   -9.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8810   -9.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3099   -9.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0269   -9.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4558   -9.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1728   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8898   -9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942  -10.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -10.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -8.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -9.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -9.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3164   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433   -8.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283   -8.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4129   -8.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4129   -9.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646   -7.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9007   -8.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6687   -8.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9743   -8.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
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 15  9  1  0  0  0  0
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 28 29  2  0  0  0  0
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 33 32  1  0  0  0  0
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 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

HMDB0011120
     RDKit          3D
trans-2-Enoyl-OPC4-CoA
118121  0  0  0  0  0  0  0  0999 V2000
   15.6097    2.9308    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    1.6250    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279    0.9793    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9557    0.6766    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    0.9624    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2570   -0.3162   -0.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4323   -1.2397   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8666   -1.8105    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9901   -1.3577   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0782   -0.5905   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9484   -0.0340   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320   -0.6739   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5733   -0.0873   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    0.5444   -1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.1313   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    1.0516    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.9468   -1.8460 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.5984   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    1.3931    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.5175   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.6737   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.9561    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.5884   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -2.8239   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.4905    0.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.8795    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -1.6229   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.5343    1.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2110   -1.8276    2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -2.3988    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -3.8510    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.9509    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -2.1587    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.8370    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -0.5611   -0.7780 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5119   -1.7342   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.8009   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -0.2719   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921   -1.6090    0.5163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1841   -1.6814    1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -3.0416   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477   -1.4941    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767   -0.1706    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4008   -0.1064    0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7606    1.2107    0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6621    1.4329   -0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6422    2.7465   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8465    3.3160   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231    4.5899   -1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2800    4.8573   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0695    5.9798   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8232    7.1885   -1.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0902    5.9365    0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3428    4.8088    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5774    3.7192    0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5407    3.7136   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3813    0.3474   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4900    0.1201   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0903   -0.8152   -0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2815   -1.7770   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1099   -3.2491   -0.7790 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.8959   -4.0137   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6095   -4.1900    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7856   -2.9792   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0440    3.7913    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6856    3.1423    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4675    2.8332    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1059    1.8483    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1800    0.9873    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3081    0.7230    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2010    0.1887    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3066    1.5620   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    1.5842    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028   -0.7688    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347   -0.9487   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256   -2.4294   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534    0.2136   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6725   -1.2616   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    1.0820   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -0.5473   -3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.7646   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655   -0.1283   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    0.5764   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.2579    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    3.0869   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.7191    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    0.7898    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7831   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0417   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.9335   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.2480   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -3.5662   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -2.7141    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.4884    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.7785    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.2235    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -4.0876    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -4.4300    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510   -2.7816    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.8014    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -1.0480    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.8004    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -2.4711   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.6239   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -3.7586    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5923    0.2771   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3734    0.4157    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6496   -0.5925    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6739    1.1800    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131    2.7821   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9936    7.3230   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4383    7.9979   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1686    4.7890    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4579    0.5689   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2393   -0.6021   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0553   -1.2214    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3669   -4.6507    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596   -3.7665   -0.3279 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 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  0
 26 28  1  0
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 28 30  1  0
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 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
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 49 50  1  0
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 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
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 61 62  2  0
 61 63  1  0
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 11  6  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  1
  9 75  1  0
  9 76  1  0
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 10 78  1  0
 11 79  1  0
 12 80  1  0
 12 81  1  0
 13 82  1  0
 14 83  1  0
 18 84  1  0
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 23 89  1  0
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 24 91  1  0
 24 92  1  0
 25 93  1  0
 28 94  1  1
 29 95  1  0
 31 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 37104  1  0
 41105  1  0
 43106  1  0
 43107  1  0
 44108  1  1
 46109  1  1
 48110  1  0
 52111  1  0
 52112  1  0
 54113  1  0
 57114  1  0
 58115  1  0
 59116  1  1
 63117  1  0
 64118  1  0
M  END
Download

3D SDF for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)


  Mrv0541 02241201192D          

 65 68  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5421  -10.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5528  -10.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5957  -10.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1702  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -12.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -11.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4833   -9.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0440  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -9.4347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -8.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6070   -9.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1676  -10.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4521   -9.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1691   -9.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8810   -9.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3099   -9.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0269   -9.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4558   -9.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1728   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8898   -9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942  -10.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -10.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -8.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -9.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -9.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3164   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433   -8.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283   -8.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4129   -8.2959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4129   -9.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850   -7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646   -7.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9007   -8.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6687   -8.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3602   -7.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9743   -8.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 55  1  0  0  0  0
 54 59  1  1  0  0  0
 57 60  2  0  0  0  0
 58 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011120

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@@H]1C(=O)CCC1C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21?,22-,24+,28?,29-,30-,34+/m0/s1

> <INCHI_KEY>
QSAQFDYWYNLXEC-XIFSABRGSA-N

> <FORMULA>
C35H54N7O18P3S

> <MOLECULAR_WEIGHT>
985.826

> <EXACT_MASS>
985.245888185

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
92.79296490138535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-3.2172601249663546

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
228.41610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

HMDB0011120
     RDKit          3D
trans-2-Enoyl-OPC4-CoA
118121  0  0  0  0  0  0  0  0999 V2000
   15.6097    2.9308    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    1.6250    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279    0.9793    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9557    0.6766    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    0.9624    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2570   -0.3162   -0.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4323   -1.2397   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8666   -1.8105    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9901   -1.3577   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0782   -0.5905   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9484   -0.0340   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320   -0.6739   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5733   -0.0873   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    0.5444   -1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.1313   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    1.0516    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.9468   -1.8460 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.5984   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    1.3931    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.5175   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.6737   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.9561    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.5884   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -2.8239   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.4905    0.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.8795    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -1.6229   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.5343    1.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2110   -1.8276    2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -2.3988    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8465    3.3160   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231    4.5899   -1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5774    3.7192    0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5407    3.7136   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6856    3.1423    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4675    2.8332    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1800    0.9873    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3081    0.7230    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2010    0.1887    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3066    1.5620   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    1.5842    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028   -0.7688    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347   -0.9487   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256   -2.4294   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534    0.2136   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6725   -1.2616   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    1.0820   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -0.5473   -3.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.7646   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655   -0.1283   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    0.5764   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.2579    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    3.0869   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.7191    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    0.7898    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7831   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0417   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.9335   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.2480   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -3.5662   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -2.7141    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.4884    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.7785    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.2235    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -4.0876    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -4.4300    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510   -2.7816    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.8014    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -1.0480    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.8004    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -2.4711   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.6239   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -3.7586    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5923    0.2771   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3734    0.4157    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6496   -0.5925    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6739    1.1800    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9936    7.3230   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4383    7.9979   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1686    4.7890    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3669   -4.6507    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596   -3.7665   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      60.977 -15.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.977 -17.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.735 -14.041   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      64.494 -15.056   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      64.494 -17.086   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      62.735 -18.101   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      59.046 -14.428   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      57.853 -16.071   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      59.046 -17.713   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      62.735 -12.271   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      58.198 -21.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.866 -21.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.145 -20.204   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      57.032 -19.016   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      58.979 -20.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      58.184 -23.484   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      55.783 -23.484   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      55.131 -18.368   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.938 -18.368   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      53.771 -22.858   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      53.771 -21.211   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.098 -23.432   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      53.040 -24.714   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      51.213 -17.559   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      51.213 -15.913   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      49.435 -18.421   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      50.482 -19.415   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      47.711 -17.611   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      47.711 -15.965   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      45.933 -18.473   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      46.980 -19.467   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.248 -17.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.577 -18.424   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      33.916 -17.662   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      35.245 -18.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.583 -17.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.912 -18.456   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      39.250 -17.695   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      40.579 -18.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.917 -17.711   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.256 -18.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.594 -17.711   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.363 -19.524   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.216 -19.576   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      40.570 -20.013   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      42.989 -16.548   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      40.875 -16.548   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      35.235 -19.980   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      29.910 -18.407   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      27.243 -18.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.581 -17.629   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.591 -16.089   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.914 -17.613   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.575 -18.374   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.706 -17.502   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.801 -16.256   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.706 -15.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.171 -15.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.171 -17.026   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      21.439 -13.789   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      24.761 -14.228   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.948 -14.976   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.382 -14.976   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.672 -14.231   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      29.819 -14.988   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   51                                                       
CONECT   50   51   53                                                       
CONECT   51   50   49   52                                                  
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   59                                                       
CONECT   55   56   59                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   55   54                                                  
CONECT   60   57                                                            
CONECT   61   58   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END
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3D PDB for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

COMPND    HMDB0011120
HETATM    1  C1  UNL     1      15.610   2.931   2.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.249   1.625   1.650  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.128   0.979   2.339  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.956   0.677   1.839  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.600   0.962   0.451  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.257  -0.316  -0.320  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.432  -1.240  -0.323  1.00  0.00           C  
HETATM    8  O1  UNL     1      13.867  -1.810   0.653  1.00  0.00           O  
HETATM    9  C8  UNL     1      13.990  -1.358  -1.690  1.00  0.00           C  
HETATM   10  C9  UNL     1      13.078  -0.591  -2.599  1.00  0.00           C  
HETATM   11  C10 UNL     1      11.948  -0.034  -1.764  1.00  0.00           C  
HETATM   12  C11 UNL     1      10.632  -0.674  -2.122  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.573  -0.087  -1.265  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.538   0.544  -1.859  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.483   1.131  -1.050  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.557   1.052   0.194  1.00  0.00           O  
HETATM   17  S1  UNL     1       6.112   1.947  -1.846  1.00  0.00           S  
HETATM   18  C15 UNL     1       4.963   2.598  -0.590  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.405   1.393   0.140  1.00  0.00           C  
HETATM   20  N1  UNL     1       3.707   0.518  -0.777  1.00  0.00           N  
HETATM   21  C17 UNL     1       3.140  -0.674  -0.275  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.247  -0.956   0.935  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.421  -1.588  -1.185  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.043  -2.824  -0.407  1.00  0.00           C  
HETATM   25  N2  UNL     1       1.196  -2.491   0.711  1.00  0.00           N  
HETATM   26  C20 UNL     1      -0.076  -1.879   0.559  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.480  -1.623  -0.597  1.00  0.00           O  
HETATM   28  C21 UNL     1      -0.946  -1.534   1.704  1.00  0.00           C  
HETATM   29  O5  UNL     1      -0.211  -1.828   2.857  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.189  -2.399   1.748  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.868  -3.851   1.873  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.958  -1.951   2.985  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.096  -2.159   0.575  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.535  -0.837   0.520  1.00  0.00           O  
HETATM   35  P1  UNL     1      -4.559  -0.561  -0.778  1.00  0.00           P  
HETATM   36  O7  UNL     1      -4.512  -1.734  -1.733  1.00  0.00           O  
HETATM   37  O8  UNL     1      -4.008   0.801  -1.625  1.00  0.00           O  
HETATM   38  O9  UNL     1      -6.162  -0.272  -0.269  1.00  0.00           O  
HETATM   39  P2  UNL     1      -6.792  -1.609   0.516  1.00  0.00           P  
HETATM   40  O10 UNL     1      -6.184  -1.681   1.899  1.00  0.00           O  
HETATM   41  O11 UNL     1      -6.491  -3.042  -0.362  1.00  0.00           O  
HETATM   42  O12 UNL     1      -8.448  -1.494   0.699  1.00  0.00           O  
HETATM   43  C26 UNL     1      -8.877  -0.171   0.712  1.00  0.00           C  
HETATM   44  C27 UNL     1     -10.401  -0.106   0.882  1.00  0.00           C  
HETATM   45  O13 UNL     1     -10.761   1.211   0.884  1.00  0.00           O  
HETATM   46  C28 UNL     1     -11.662   1.433  -0.138  1.00  0.00           C  
HETATM   47  N3  UNL     1     -11.642   2.747  -0.696  1.00  0.00           N  
HETATM   48  C29 UNL     1     -10.847   3.316  -1.598  1.00  0.00           C  
HETATM   49  N4  UNL     1     -11.223   4.590  -1.810  1.00  0.00           N  
HETATM   50  C30 UNL     1     -12.280   4.857  -1.036  1.00  0.00           C  
HETATM   51  C31 UNL     1     -13.069   5.980  -0.840  1.00  0.00           C  
HETATM   52  N5  UNL     1     -12.823   7.188  -1.547  1.00  0.00           N  
HETATM   53  N6  UNL     1     -14.090   5.936   0.032  1.00  0.00           N  
HETATM   54  C32 UNL     1     -14.343   4.809   0.710  1.00  0.00           C  
HETATM   55  N7  UNL     1     -13.577   3.719   0.521  1.00  0.00           N  
HETATM   56  C33 UNL     1     -12.541   3.714  -0.344  1.00  0.00           C  
HETATM   57  C34 UNL     1     -11.381   0.347  -1.184  1.00  0.00           C  
HETATM   58  O14 UNL     1     -12.490   0.120  -1.976  1.00  0.00           O  
HETATM   59  C35 UNL     1     -11.090  -0.815  -0.255  1.00  0.00           C  
HETATM   60  O15 UNL     1     -10.281  -1.777  -0.846  1.00  0.00           O  
HETATM   61  P3  UNL     1     -11.110  -3.249  -0.779  1.00  0.00           P  
HETATM   62  O16 UNL     1     -10.896  -4.014  -2.065  1.00  0.00           O  
HETATM   63  O17 UNL     1     -10.610  -4.190   0.528  1.00  0.00           O  
HETATM   64  O18 UNL     1     -12.786  -2.979  -0.639  1.00  0.00           O  
HETATM   65  H1  UNL     1      15.044   3.791   1.920  1.00  0.00           H  
HETATM   66  H2  UNL     1      16.686   3.142   2.165  1.00  0.00           H  
HETATM   67  H3  UNL     1      15.468   2.833   3.423  1.00  0.00           H  
HETATM   68  H4  UNL     1      15.106   1.848   0.587  1.00  0.00           H  
HETATM   69  H5  UNL     1      16.180   0.987   1.689  1.00  0.00           H  
HETATM   70  H6  UNL     1      14.308   0.723   3.407  1.00  0.00           H  
HETATM   71  H7  UNL     1      12.201   0.189   2.476  1.00  0.00           H  
HETATM   72  H8  UNL     1      13.307   1.562  -0.109  1.00  0.00           H  
HETATM   73  H9  UNL     1      11.651   1.584   0.486  1.00  0.00           H  
HETATM   74  H10 UNL     1      11.403  -0.769   0.218  1.00  0.00           H  
HETATM   75  H11 UNL     1      15.035  -0.949  -1.672  1.00  0.00           H  
HETATM   76  H12 UNL     1      14.026  -2.429  -2.020  1.00  0.00           H  
HETATM   77  H13 UNL     1      13.653   0.214  -3.078  1.00  0.00           H  
HETATM   78  H14 UNL     1      12.673  -1.262  -3.401  1.00  0.00           H  
HETATM   79  H15 UNL     1      11.880   1.082  -1.931  1.00  0.00           H  
HETATM   80  H16 UNL     1      10.386  -0.547  -3.200  1.00  0.00           H  
HETATM   81  H17 UNL     1      10.740  -1.765  -1.865  1.00  0.00           H  
HETATM   82  H18 UNL     1       9.566  -0.128  -0.189  1.00  0.00           H  
HETATM   83  H19 UNL     1       8.556   0.576  -2.930  1.00  0.00           H  
HETATM   84  H20 UNL     1       5.478   3.258   0.114  1.00  0.00           H  
HETATM   85  H21 UNL     1       4.142   3.087  -1.155  1.00  0.00           H  
HETATM   86  H22 UNL     1       3.698   1.719   0.950  1.00  0.00           H  
HETATM   87  H23 UNL     1       5.205   0.790   0.609  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.636   0.783  -1.785  1.00  0.00           H  
HETATM   89  H25 UNL     1       1.535  -1.042  -1.596  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.073  -1.934  -2.022  1.00  0.00           H  
HETATM   91  H27 UNL     1       3.008  -3.248  -0.035  1.00  0.00           H  
HETATM   92  H28 UNL     1       1.537  -3.566  -1.078  1.00  0.00           H  
HETATM   93  H29 UNL     1       1.541  -2.714   1.700  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.238  -0.488   1.743  1.00  0.00           H  
HETATM   95  H31 UNL     1      -0.110  -2.779   3.028  1.00  0.00           H  
HETATM   96  H32 UNL     1      -1.856  -4.223   2.913  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.864  -4.088   1.435  1.00  0.00           H  
HETATM   98  H34 UNL     1      -2.619  -4.430   1.304  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.651  -2.782   3.240  1.00  0.00           H  
HETATM  100  H36 UNL     1      -2.298  -1.801   3.855  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.536  -1.048   2.771  1.00  0.00           H  
HETATM  102  H38 UNL     1      -3.981  -2.800   0.710  1.00  0.00           H  
HETATM  103  H39 UNL     1      -2.642  -2.471  -0.389  1.00  0.00           H  
HETATM  104  H40 UNL     1      -4.059   1.624  -1.052  1.00  0.00           H  
HETATM  105  H41 UNL     1      -6.421  -3.759   0.345  1.00  0.00           H  
HETATM  106  H42 UNL     1      -8.592   0.277  -0.262  1.00  0.00           H  
HETATM  107  H43 UNL     1      -8.373   0.416   1.501  1.00  0.00           H  
HETATM  108  H44 UNL     1     -10.650  -0.592   1.863  1.00  0.00           H  
HETATM  109  H45 UNL     1     -12.674   1.180   0.262  1.00  0.00           H  
HETATM  110  H46 UNL     1     -10.013   2.782  -2.074  1.00  0.00           H  
HETATM  111  H47 UNL     1     -12.994   7.323  -2.555  1.00  0.00           H  
HETATM  112  H48 UNL     1     -12.438   7.998  -0.986  1.00  0.00           H  
HETATM  113  H49 UNL     1     -15.169   4.789   1.409  1.00  0.00           H  
HETATM  114  H50 UNL     1     -10.458   0.569  -1.742  1.00  0.00           H  
HETATM  115  H51 UNL     1     -12.239  -0.602  -2.609  1.00  0.00           H  
HETATM  116  H52 UNL     1     -12.055  -1.221   0.114  1.00  0.00           H  
HETATM  117  H53 UNL     1     -11.367  -4.651   0.982  1.00  0.00           H  
HETATM  118  H54 UNL     1     -13.260  -3.766  -0.328  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    4   70
CONECT    4    5   71
CONECT    5    6   72   73
CONECT    6    7   11   74
CONECT    7    8    8    9
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79
CONECT   12   13   80   81
CONECT   13   14   14   82
CONECT   14   15   83
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88
CONECT   21   22   22   23
CONECT   23   24   89   90
CONECT   24   25   91   92
CONECT   25   26   93
CONECT   26   27   27   28
CONECT   28   29   30   94
CONECT   29   95
CONECT   30   31   32   33
CONECT   31   96   97   98
CONECT   32   99  100  101
CONECT   33   34  102  103
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  104
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  105
CONECT   42   43
CONECT   43   44  106  107
CONECT   44   45   59  108
CONECT   45   46
CONECT   46   47   57  109
CONECT   47   48   56
CONECT   48   49   49  110
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  111  112
CONECT   53   54   54
CONECT   54   55  113
CONECT   55   56   56
CONECT   57   58   59  114
CONECT   58  115
CONECT   59   60  116
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  117
CONECT   64  118
END
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SMILES for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

CC\C=C/C[C@@H]1C(=O)CCC1C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0011120 (trans-2-Enoyl-OPC4-CoA)

InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21?,22-,24+,28?,29-,30-,34+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H54N7O18P3S
Average Molecular Weight985.826
Monoisotopic Molecular Weight985.245888185
IUPAC Name{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C[C@@H]1C(=O)CCC1C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21?,22-,24+,28?,29-,30-,34+/m0/s1
InChI KeyQSAQFDYWYNLXEC-XIFSABRGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Cyclic ketone
  • Carbothioic s-ester
  • Secondary alcohol
  • Ketone
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility1.95 g/LALOGPS
logP1.17ALOGPS
logP-3.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity228.42 m³·mol⁻¹ChemAxon
Polarizability92.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+265.82430932474
DeepCCS[M-H]-264.130932474
DeepCCS[M-2H]-298.13330932474
DeepCCS[M+Na]+272.00730932474
AllCCS[M+H]+281.132859911
AllCCS[M+H-H2O]+281.732859911
AllCCS[M+NH4]+280.432859911
AllCCS[M+Na]+280.332859911
AllCCS[M-H]-277.132859911
AllCCS[M+Na-2H]-282.632859911
AllCCS[M+HCOO]-288.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.81 minutes32390414
Predicted by Siyang on May 30, 202212.6941 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid447.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2299.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid124.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid458.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid532.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)876.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid881.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid518.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid860.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate464.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA290.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water137.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 10V, Positive-QTOFsplash10-000i-1911100102-836378833ad29e651c242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 20V, Positive-QTOFsplash10-000i-1931400000-83c7a9aff15ec5f395c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 40V, Positive-QTOFsplash10-000i-1900100000-ff57818421f4d7b598242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 10V, Negative-QTOFsplash10-00lr-4971342506-05ee6b064a2bb29071b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 20V, Negative-QTOFsplash10-001i-3920200000-597b45d7685ec80069c52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 40V, Negative-QTOFsplash10-057i-5900000000-a6ea0968bc32b6a6cd6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 10V, Negative-QTOFsplash10-001i-0000000009-67b666ea3e0f92ca3dd22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 20V, Negative-QTOFsplash10-00lr-1010100109-6f9efeb39c850bc5ffb52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 40V, Negative-QTOFsplash10-05r9-9404802717-f3e7e600f4813901999d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 10V, Positive-QTOFsplash10-00kr-0000000009-ed619f8451a21476e6712021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 20V, Positive-QTOFsplash10-000i-0200000019-a5c7bb694a85aaef1c4a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC4-CoA 40V, Positive-QTOFsplash10-004i-0001900000-ec3007fcdd3f5a5b79b82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB027902
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16336
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480662
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Reactions
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADHdetails
Enzyme Details
2. Peroxisomal acyl-coenzyme A oxidase 3
General function:
Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:
Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:
ACOX3
Uniprot ID:
O15254
Molecular weight:
69574.075
Reactions
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADHdetails