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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:40 UTC

Update Date

2021-09-14 15:42:20 UTC

HMDB ID

HMDB0002185

Secondary Accession Numbers

HMDB02185

Metabolite Identification

Common Name

3-trans,5-cis-Octadienoyl-CoA

Description

3-trans,5-cis-Octadienoyl-CoA is a metabolite formed during the beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms by mitochondrial delta 3,delta 2-enoyl-CoA isomerase (EC 5.3.3.8) from 2-trans-5-cis-octadienoyl-CoA. 2-trans-5-cis-octadienoyl-CoA is formed by medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) from 5-cis-Octenoyl-CoA, a putative metabolite of linolenic acid.(PMID 1495956 ).

Structure

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

Untitled Document-7
  Mrv0541 02231219242D          

 57 59  0  0  0  0            999 V2000
    3.8822   -9.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -8.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -7.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -8.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -8.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -6.9072    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9125   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -7.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -9.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -5.8520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7043   -5.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9226   -4.7817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -6.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -4.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -4.8693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -5.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -3.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -3.0716    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -1.6558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    3.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    5.0099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    5.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    5.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    6.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    6.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    8.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    9.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    9.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -3.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    6.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  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  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11 16  1  1  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 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  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 24 48  2  0  0  0  0
 24 49  1  0  0  0  0
 26 50  2  0  0  0  0
 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  2  0  0  0  0
 35 56  2  0  0  0  0
 40 57  2  0  0  0  0
M  END

HMDB0002185
     RDKit          3D
3-trans,5-cis-Octadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   12.6345    0.2677    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -0.9661    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -1.1507    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    0.0072   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    0.7777   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807    0.5123    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    1.3204    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.2256    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.1607    2.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    0.1118    3.4857 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -1.2922    3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -2.5035    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3887    1.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -1.7715    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.3829    1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -1.6998   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.5155   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.4122   -1.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0300   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.7758    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    1.2084   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    1.3728    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.3873   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    2.7572   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.5140   -3.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.3690   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.7073   -3.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.3598   -3.4008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9380   -1.5365   -4.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.4895   -4.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.8800   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.2951   -1.3784 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8206    1.6106   -1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.4244    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.1344   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3828   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725   -0.7689   -0.6007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5343   -1.0401    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255    0.2203    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946    0.1777    2.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    0.6977    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4756    0.4635    4.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4061   -0.2191    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6560   -0.7186    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1279   -0.5183    5.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3562   -1.3672    2.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8461   -1.5243    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6381   -1.0486    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9202   -0.3967    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2548    1.0651   -0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6257    1.2833   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7241    0.3092   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8386   -0.3811   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9542    0.7635   -2.8025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9665    0.5152   -4.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626    0.5741   -2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4335    2.3564   -2.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.1810    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576    0.3928    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218    0.1049    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033   -1.8282    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.7843   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1541   -2.0726   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130   -1.3728    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    0.2857   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694    1.6127   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -0.2760    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917    2.1550    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -1.0643    3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -1.6782    4.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -3.2047    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.0236    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -2.7457    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.8689   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -2.6624   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -1.6265   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -2.4803   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.2934   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.0795   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.7803    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    3.1389   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    2.4869   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    3.4353   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.1149   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    2.0618   -3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.5406   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    0.3883   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.6581   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.8348   -5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.5286    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.2760    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    0.4963    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789   -1.6445   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    0.6243    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    1.2259    3.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1217   -0.2879    5.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4834   -0.5995    5.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4658   -2.0671    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    2.0779   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589    1.9661    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842    0.9245   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -0.9905   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689   -1.1287   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0298   -0.0690   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57105  1  0
M  END

Untitled Document-7
  Mrv0541 02231219242D          

 57 59  0  0  0  0            999 V2000
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  6  1  1  0  0  0  0
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  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 11  1  0  0  0  0
  7 15  1  6  0  0  0
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 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
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 46 47  1  0  0  0  0
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 26 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  2  0  0  0  0
 35 56  2  0  0  0  0
 40 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002185

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29?/m1/s1

> <INCHI_KEY>
YHRBHCTXYJGORE-OHKXNCGGSA-N

> <FORMULA>
C30H48N7O16P3S

> <MOLECULAR_WEIGHT>
887.726

> <EXACT_MASS>
887.209108749

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
83.47276560037666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-3.887442994368147

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.717432975425631

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5320989625294157

> <JCHEM_PKA_STRONGEST_BASIC>
4.997417167939149

> <JCHEM_POLAR_SURFACE_AREA>
354.4

> <JCHEM_REFRACTIVITY>
205.1046000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002185
     RDKit          3D
3-trans,5-cis-Octadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   12.6345    0.2677    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -0.9661    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -1.1507    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    0.0072   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    0.7777   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807    0.5123    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    1.3204    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.2256    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.1607    2.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    0.1118    3.4857 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -1.2922    3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -2.5035    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3887    1.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -1.7715    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.3829    1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -1.6998   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.5155   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2680   -0.0300   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7090    1.3728    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.3873   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8255    0.2203    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4061   -0.2191    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6560   -0.7186    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1279   -0.5183    5.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3562   -1.3672    2.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8461   -1.5243    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6381   -1.0486    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9202   -0.3967    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2548    1.0651   -0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6257    1.2833   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7241    0.3092   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8386   -0.3811   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9542    0.7635   -2.8025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9665    0.5152   -4.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4335    2.3564   -2.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.1810    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576    0.3928    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-7                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   38  C   UNK     0      -4.861   9.081   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      -6.377   9.352   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      -6.900  10.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.416  11.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.940  12.519   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.456  12.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.979  14.238   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.986  15.416   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.510  16.864   0.000  0.00  0.00           C+0
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HETATM   52  C   UNK     0       5.337   0.485   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.303   0.492   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.290   3.382   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.789   1.298   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.290   4.736   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.908  11.978   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   10                                                  
CONECT    7    4    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    6                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    7                                                  
CONECT   16   11                                                            
CONECT   17   12   19                                                       
CONECT   18   13   23                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   48   49                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   50   51                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   52   53                                             
CONECT   30   29   31   54                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   56                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   57                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   35                                                            
CONECT   57   40                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

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HETATM   13  N1  UNL     1       7.473  -2.389   1.373  1.00  0.00           N  
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HETATM   27  O5  UNL     1      -0.209   0.707  -3.092  1.00  0.00           O  
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HETATM   30  O7  UNL     1      -2.651   0.490  -4.251  1.00  0.00           O  
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HETATM   33  O9  UNL     1      -2.821   1.611  -1.991  1.00  0.00           O  
HETATM   34  O10 UNL     1      -2.905   0.424   0.308  1.00  0.00           O  
HETATM   35  O11 UNL     1      -4.804  -0.134  -1.626  1.00  0.00           O  
HETATM   36  C20 UNL     1      -5.444  -0.383  -0.407  1.00  0.00           C  
HETATM   37  C21 UNL     1      -6.873  -0.769  -0.601  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.534  -1.040   0.583  1.00  0.00           O  
HETATM   39  C22 UNL     1      -7.825   0.220   1.108  1.00  0.00           C  
HETATM   40  N3  UNL     1      -8.695   0.178   2.240  1.00  0.00           N  
HETATM   41  C23 UNL     1      -8.441   0.698   3.453  1.00  0.00           C  
HETATM   42  N4  UNL     1      -9.476   0.464   4.268  1.00  0.00           N  
HETATM   43  C24 UNL     1     -10.406  -0.219   3.558  1.00  0.00           C  
HETATM   44  C25 UNL     1     -11.656  -0.719   3.878  1.00  0.00           C  
HETATM   45  N5  UNL     1     -12.128  -0.518   5.188  1.00  0.00           N  
HETATM   46  N6  UNL     1     -12.356  -1.367   2.932  1.00  0.00           N  
HETATM   47  C26 UNL     1     -11.846  -1.524   1.699  1.00  0.00           C  
HETATM   48  N7  UNL     1     -10.638  -1.049   1.366  1.00  0.00           N  
HETATM   49  C27 UNL     1      -9.920  -0.397   2.296  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.255   1.065  -0.034  1.00  0.00           C  
HETATM   51  O13 UNL     1      -9.626   1.283  -0.127  1.00  0.00           O  
HETATM   52  C29 UNL     1      -7.724   0.309  -1.228  1.00  0.00           C  
HETATM   53  C30 UNL     1      -8.839  -0.381  -1.991  1.00  0.00           C  
HETATM   54  P3  UNL     1      -9.954   0.764  -2.803  1.00  0.00           P  
HETATM   55  O14 UNL     1      -9.966   0.515  -4.313  1.00  0.00           O  
HETATM   56  O15 UNL     1     -11.563   0.574  -2.281  1.00  0.00           O  
HETATM   57  O16 UNL     1      -9.434   2.356  -2.575  1.00  0.00           O  
HETATM   58  H1  UNL     1      12.815   1.181   0.955  1.00  0.00           H  
HETATM   59  H2  UNL     1      11.658   0.393   2.076  1.00  0.00           H  
HETATM   60  H3  UNL     1      13.422   0.105   2.300  1.00  0.00           H  
HETATM   61  H4  UNL     1      12.903  -1.828   1.280  1.00  0.00           H  
HETATM   62  H5  UNL     1      13.278  -0.784  -0.193  1.00  0.00           H  
HETATM   63  H6  UNL     1      11.154  -2.073  -0.485  1.00  0.00           H  
HETATM   64  H7  UNL     1      10.513  -1.373   1.003  1.00  0.00           H  
HETATM   65  H8  UNL     1      11.277   0.286  -1.549  1.00  0.00           H  
HETATM   66  H9  UNL     1       9.469   1.613  -0.992  1.00  0.00           H  
HETATM   67  H10 UNL     1       9.085  -0.276   1.528  1.00  0.00           H  
HETATM   68  H11 UNL     1       7.692   2.155   0.369  1.00  0.00           H  
HETATM   69  H12 UNL     1       9.019  -1.064   3.562  1.00  0.00           H  
HETATM   70  H13 UNL     1       7.818  -1.678   4.693  1.00  0.00           H  
HETATM   71  H14 UNL     1       8.508  -3.205   2.961  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.729  -3.024   3.243  1.00  0.00           H  
HETATM   73  H16 UNL     1       8.196  -2.746   0.712  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.079  -0.869  -0.945  1.00  0.00           H  
HETATM   75  H18 UNL     1       6.812  -2.662  -1.097  1.00  0.00           H  
HETATM   76  H19 UNL     1       5.410  -1.627  -2.608  1.00  0.00           H  
HETATM   77  H20 UNL     1       4.464  -2.480  -1.349  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.359   0.293  -2.228  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.207   2.079  -0.577  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.115   0.780   1.289  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.637   3.139  -2.542  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.083   2.487  -1.027  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.515   3.435  -0.960  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.249   2.115  -3.022  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.580   2.062  -3.756  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.480   0.541  -3.568  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.155   0.388  -1.072  1.00  0.00           H  
HETATM   88  H31 UNL     1       0.936  -0.658  -2.139  1.00  0.00           H  
HETATM   89  H32 UNL     1      -2.295   0.835  -5.121  1.00  0.00           H  
HETATM   90  H33 UNL     1      -2.864  -0.529   0.628  1.00  0.00           H  
HETATM   91  H34 UNL     1      -4.903  -1.276   0.015  1.00  0.00           H  
HETATM   92  H35 UNL     1      -5.261   0.496   0.219  1.00  0.00           H  
HETATM   93  H36 UNL     1      -6.879  -1.644  -1.296  1.00  0.00           H  
HETATM   94  H37 UNL     1      -6.836   0.624   1.455  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.546   1.226   3.734  1.00  0.00           H  
HETATM   96  H39 UNL     1     -13.122  -0.288   5.370  1.00  0.00           H  
HETATM   97  H40 UNL     1     -11.483  -0.599   5.996  1.00  0.00           H  
HETATM   98  H41 UNL     1     -12.466  -2.067   0.957  1.00  0.00           H  
HETATM   99  H42 UNL     1      -7.774   2.078  -0.058  1.00  0.00           H  
HETATM  100  H43 UNL     1      -9.959   1.966   0.477  1.00  0.00           H  
HETATM  101  H44 UNL     1      -7.184   0.925  -1.952  1.00  0.00           H  
HETATM  102  H45 UNL     1      -8.331  -0.990  -2.772  1.00  0.00           H  
HETATM  103  H46 UNL     1      -9.369  -1.129  -1.354  1.00  0.00           H  
HETATM  104  H47 UNL     1     -12.030  -0.069  -2.893  1.00  0.00           H  
HETATM  105  H48 UNL     1      -8.768   2.630  -3.276  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5    5   65
CONECT    5    6   66
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73
CONECT   14   15   15   16
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78
CONECT   19   20   20   21
CONECT   21   22   23   79
CONECT   22   80
CONECT   23   24   25   26
CONECT   24   81   82   83
CONECT   25   84   85   86
CONECT   26   27   87   88
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   89
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   90
CONECT   35   36
CONECT   36   37   91   92
CONECT   37   38   52   93
CONECT   38   39
CONECT   39   40   50   94
CONECT   40   41   49
CONECT   41   42   42   95
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   96   97
CONECT   46   47   47
CONECT   47   48   98
CONECT   48   49   49
CONECT   50   51   52   99
CONECT   51  100
CONECT   52   53  101
CONECT   53   54  102  103
CONECT   54   55   55   56   57
CONECT   56  104
CONECT   57  105
END

HMDB0002185
     RDKit          3D
3-trans,5-cis-Octadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   12.6345    0.2677    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -0.9661    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -1.1507    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    0.0072   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    0.7777   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807    0.5123    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    1.3204    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.2256    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.1607    2.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    0.1118    3.4857 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -1.2922    3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -2.5035    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.3887    1.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -1.7715    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.3829    1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -1.6998   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.5155   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.4122   -1.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0300   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.7758    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    1.2084   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    1.3728    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.3873   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    2.7572   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.5140   -3.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.3690   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.7073   -3.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.3598   -3.4008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9380   -1.5365   -4.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.4895   -4.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.8800   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    0.2951   -1.3784 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8206    1.6106   -1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.4244    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.1344   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3828   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725   -0.7689   -0.6007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5343   -1.0401    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255    0.2203    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946    0.1777    2.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    0.6977    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4756    0.4635    4.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4061   -0.2191    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6560   -0.7186    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1279   -0.5183    5.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3562   -1.3672    2.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8461   -1.5243    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6381   -1.0486    1.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9202   -0.3967    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2548    1.0651   -0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6257    1.2833   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7241    0.3092   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8386   -0.3811   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9542    0.7635   -2.8025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9665    0.5152   -4.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5626    0.5741   -2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4335    2.3564   -2.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.1810    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576    0.3928    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218    0.1049    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033   -1.8282    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.7843   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1541   -2.0726   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130   -1.3728    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    0.2857   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694    1.6127   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -0.2760    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917    2.1550    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -1.0643    3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -1.6782    4.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -3.2047    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.0236    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -2.7457    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.8689   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -2.6624   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -1.6265   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -2.4803   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.2934   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.0795   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.7803    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    3.1389   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    2.4869   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    3.4353   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.1149   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    2.0618   -3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.5406   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    0.3883   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.6581   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.8348   -5.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.5286    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.2760    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    0.4963    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789   -1.6445   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    0.6243    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    1.2259    3.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1217   -0.2879    5.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4834   -0.5995    5.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4658   -2.0671    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    2.0779   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589    1.9661    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842    0.9245   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -0.9905   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689   -1.1287   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0298   -0.0690   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684    2.6303   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 53102  1  0
 53103  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-[(3E,5Z)-3,5-Octadienoate	HMDB
S-[(3E,5Z)-3,5-Octadienoate CoA	HMDB
S-[(3E,5Z)-3,5-Octadienoate coenzyme A	HMDB
S-[(3E,5Z)-3,5-Octadienoic acid	HMDB
4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	HMDB

Chemical Formula

C₃₀H₄₈N₇O₁₆P₃S

Average Molecular Weight

887.726

Monoisotopic Molecular Weight

887.209108749

IUPAC Name

{[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]methyl}phosphonic acid

Traditional Name

[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]methylphosphonic acid

CAS Registry Number

214769-63-8

SMILES

CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29?/m1/s1

InChI Key

YHRBHCTXYJGORE-OHKXNCGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 3'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Purine 3'-deoxyribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Fatty acyl thioester
Monoalkyl phosphate
Fatty acyl
Imidolactam
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidazole
Organophosphonic acid
Organophosphonic acid derivative
Azole
Tetrahydrofuran
Heteroaromatic compound
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Sulfenyl compound
Organoheterocyclic compound
Oxacycle
Azacycle
Primary amine
Organic nitrogen compound
Organopnictogen compound
Amine
Alcohol
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Organosulfur compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.98 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-3.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	354.4 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	205.1 m³·mol⁻¹	ChemAxon
Polarizability	83.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	281.015	30932474
DeepCCS	[M+Na]+	254.791	30932474
AllCCS	[M+H]+	270.3	32859911
AllCCS	[M+H-H2O]+	270.8	32859911
AllCCS	[M+NH4]+	269.9	32859911
AllCCS	[M+Na]+	269.7	32859911
AllCCS	[M-H]-	264.5	32859911
AllCCS	[M+Na-2H]-	269.4	32859911
AllCCS	[M+HCOO]-	274.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-trans,5-cis-Octadienoyl-CoA	CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6868.7	Standard polar	33892256
3-trans,5-cis-Octadienoyl-CoA	CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4853.4	Standard non polar	33892256
3-trans,5-cis-Octadienoyl-CoA	CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6968.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 10V, Positive-QTOF	splash10-000i-1922000120-54f9fc07e7e9966fbf9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 20V, Positive-QTOF	splash10-000i-1933000000-53824666f19b1604ecc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 40V, Positive-QTOF	splash10-000i-2901000000-453f5b5bb113965cbffc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 10V, Negative-QTOF	splash10-0h40-1911030440-d5a3f7b1b96648afebdd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 20V, Negative-QTOF	splash10-001i-3901110000-5c6f634079019789482d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 40V, Negative-QTOF	splash10-0a7i-2900000000-260c0f279ac1bc6aba7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 10V, Negative-QTOF	splash10-000i-0000000090-fa7481c1797aa66e4d72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 20V, Negative-QTOF	splash10-001r-5600203690-a0a764924b203c8d6502	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 40V, Negative-QTOF	splash10-07d0-3201503920-1d5f74eb52dcd8cdfd1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 10V, Positive-QTOF	splash10-000i-0000000190-d6d6eb7c321e8aed06ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 20V, Positive-QTOF	splash10-0pvi-2001000490-c83e729423dbbb7b8d13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-trans,5-cis-Octadienoyl-CoA 40V, Positive-QTOF	splash10-001i-0119000000-479b09f949203ab9e29f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0375 (0.0297 - 0.0452) uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022893

KNApSAcK ID

Not Available

Chemspider ID

17216170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6533

PubChem Compound

22833586

PDB ID

Not Available

ChEBI ID

89770

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Yang et al. Journal of Biological Chemistry (1986) 261(26):12238-43.

Material Safety Data Sheet (MSDS)

Not Available

General References

Smeland TE, Nada M, Cuebas D, Schulz H: NADPH-dependent beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6673-7. [PubMed:1495956 ]
Shoukry K, Schulz H: Significance of the reductase-dependent pathway for the beta-oxidation of unsaturated fatty acids with odd-numbered double bonds. Mitochondrial metabolism of 2-trans-5-cis-octadienoyl-CoA. J Biol Chem. 1998 Mar 20;273(12):6892-9. [PubMed:9506993 ]
Du Plessis LM: Isomerization of the double bonds of a conjugated fatty acid during beta-oxidation. Lipids. 1979 Nov;14(11):943-8. [PubMed:513983 ]

Enzymes

Enzyme Details

1. Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial

General function:: Lipid transport and metabolism
Specific function:: Isomerization of 3-trans,5-cis-dienoyl-CoA to 2-trans,4- trans-dienoyl-CoA
Gene Name:: ECH1
Uniprot ID:: Q13011
Molecular weight:: 35815.8

References

Smeland TE, Nada M, Cuebas D, Schulz H: NADPH-dependent beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6673-7. [PubMed:1495956 ]

Enzyme Details

2. Enoyl-CoA delta isomerase 1, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Able to isomerize both 3-cis and 3-trans double bonds into the 2-trans form in a range of enoyl-CoA species.
Gene Name:: ECI1
Uniprot ID:: P42126
Molecular weight:: 30895.4

References

Smeland TE, Nada M, Cuebas D, Schulz H: NADPH-dependent beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6673-7. [PubMed:1495956 ]

Showing metabocard for 3-trans,5-cis-Octadienoyl-CoA (HMDB0002185)

MOL for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

3D MOL for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

3D SDF for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

3D-SDF for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

PDB for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

3D PDB for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

SMILES for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

INCHI for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

Structure for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

3D Structure for HMDB0002185 (3-trans,5-cis-Octadienoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

References

References