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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:18:08 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062426

Secondary Accession Numbers

HMDB62426

Metabolite Identification

Common Name

5Z-tetradecenoyl-CoA

Description

(5Z)-tetradecenoyl-CoA, also known as 14:1(N-9)-CoA or cis-tetradec-5-enoyl-CoA, belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Thus, (5Z)-tetradecenoyl-CoA is considered to be a fatty ester lipid molecule (5Z)-tetradecenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303211707182D          

 70 72  0  0  1  0            999 V2000
   15.6071   -8.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -7.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1808   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -6.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6097   -7.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4347   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7847   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -3.4094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1492   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4992   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -2.1719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4512   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6262   -1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4676   -0.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5108   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3608    0.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1847    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6964    1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2839    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8359    2.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5896    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3433    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295    3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0107    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9245    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1708    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5034    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -0.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0690   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5938   -0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2213   -0.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0498   -0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3928   -1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7797   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2277   -1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3318   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1666   -2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 51 60  1  0  0  0  0
 54 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  6  0  0  0
 61 64  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
M  END

HMDB0062426
     RDKit          3D
5Z-tetradecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   16.5284   -1.5612   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   -2.8418   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -3.0846    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954   -2.2246    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -0.7601    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0542    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265    1.2866    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1298    0.9938   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.1491   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7364    0.5490   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    1.7792   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7372   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    2.1857    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.3476    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947    1.1519   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    0.5093    1.8999 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.4984    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.1874    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.8781    0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.2766   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9626   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.1041   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -1.2262   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.8479   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0931   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -0.5188   -3.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    1.1905   -1.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7539    1.6798   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    1.1168   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    2.5505   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.4019   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.5054    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.5100    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -0.0419    1.7934 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8778   -1.5653    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.6038    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270    0.4161    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093    1.8464    1.1162 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9935    2.5289    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    2.8038    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002    1.2447   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0858    1.6116   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7835    0.3469   -0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0330    0.5135    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0868   -0.8561    1.0344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2263   -1.2036    1.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3027   -1.7881    2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6084   -1.9355    3.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3671   -1.4449    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7268   -1.3341    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6886   -1.8189    3.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1429   -0.7577    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3286   -0.2997    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0141   -0.4310    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5248   -0.9847    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9670   -1.5742   -0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8787   -2.4180   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4513   -0.3406   -1.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8336   -0.8278   -2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0374   -0.7598   -3.5518 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5478   -1.4028   -4.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4133   -1.6067   -3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5261    0.8201   -3.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614   -1.0601    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2687   -0.8264   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6428   -1.8382   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -2.7532   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4176   -3.7174   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6397   -3.1039    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5819   -4.1737    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3918   -2.4401    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654   -2.5808    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7574   -0.4268    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3324   -0.3865   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515    0.2107    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8209   -0.6470    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6816    1.8077    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4192    1.9011    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0135    1.9349   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149    0.3720   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705   -0.8690   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   -0.2057   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    1.5793   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401    2.3512   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298    3.4253   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491    3.4346   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    1.5810    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    3.0528    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.1737    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -1.2788    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    1.0015    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -0.4686    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.8490   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -1.7490   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.5898    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.3451    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.7765    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.0194   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    1.9536   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    2.5286   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    2.9066   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.5435   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    3.2374   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.7025   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    0.5033   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.7460   -3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.1577    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.5059    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    1.3104    3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    3.7714    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2992    2.1391   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899    2.3506    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2000   -0.4508    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1424   -0.9895    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4564   -2.1177    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6778   -1.5447    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4222   -2.4824    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6436    0.1436   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8827   -1.9598   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647   -2.4337    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4091    0.1996   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1799   -0.9920   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2593    1.1377   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 21 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 26 98  1  0
 27 99  1  6
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  1
 45114  1  1
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  6
 57120  1  0
 58121  1  6
 62122  1  0
 63123  1  0
M  END


  Mrv1652303211707182D          

 70 72  0  0  1  0            999 V2000
   15.6071   -8.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -7.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -7.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1808   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -6.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6097   -7.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4347   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7847   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -3.4094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1492   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4992   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -2.1719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4512   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6262   -1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4676   -0.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5108   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3608    0.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1847    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6964    1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2839    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8359    2.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5896    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3433    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295    3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0107    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9245    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1708    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5034    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -0.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0690   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5938   -0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2213   -0.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0498   -0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3928   -1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7797   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2277   -1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3318   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1666   -2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 51 60  1  0  0  0  0
 54 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  6  0  0  0
 61 64  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062426

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
MRVDZOHJMLTLHJ-STFCKWFXSA-N

> <FORMULA>
C35H60N7O17P3S

> <MOLECULAR_WEIGHT>
975.88

> <EXACT_MASS>
975.297925668

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
95.12632713086975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5Z)-tetradec-5-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-0.3900299298342801

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8865227230395432

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191643695579578

> <JCHEM_PKA_STRONGEST_BASIC>
6.422455243965436

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
229.60590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5Z)-tetradec-5-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062426
     RDKit          3D
5Z-tetradecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   16.5284   -1.5612   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   -2.8418   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -3.0846    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
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HETATM   45  C   UNK     0      51.806  -1.744   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.140  -0.974   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      53.220  -2.512   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      53.301   0.557   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      54.807   0.877   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      56.345   0.958   0.000  0.00  0.00           H+0
HETATM   51  N   UNK     0      55.433   2.284   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      54.663   3.618   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      55.694   4.762   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      57.101   4.136   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      58.507   4.762   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      58.668   6.294   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      59.753   3.857   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      59.592   2.326   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      58.185   1.699   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      56.940   2.604   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      55.577  -0.456   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      56.129  -1.894   0.000  0.00  0.00           H+0
HETATM   63  O   UNK     0      57.108  -0.617   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      54.546  -1.601   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      54.226  -0.094   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0      54.867  -3.107   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      53.722  -4.137   0.000  0.00  0.00           P+0
HETATM   68  O   UNK     0      52.692  -2.993   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      54.753  -5.282   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      52.578  -5.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   64                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51   61                                             
CONECT   50   49                                                            
CONECT   51   49   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   51   54                                                  
CONECT   61   49   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   46   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

COMPND    HMDB0062426
HETATM    1  C1  UNL     1      16.528  -1.561  -0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.762  -2.842  -0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.969  -3.085   0.770  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.795  -2.225   1.001  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.991  -0.760   0.834  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.717  -0.054   1.304  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.527   1.287   0.655  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.130   0.994  -0.865  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.906   0.149  -0.672  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.736   0.549  -1.018  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.305   1.779  -1.652  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.666   2.737  -0.658  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.893   2.186   0.413  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.718   1.348   0.342  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.995   1.152  -0.583  1.00  0.00           O  
HETATM   16  S1  UNL     1       6.359   0.509   1.900  1.00  0.00           S  
HETATM   17  C15 UNL     1       4.959  -0.498   2.006  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.612   0.187   2.028  1.00  0.00           C  
HETATM   19  N1  UNL     1       3.385   0.878   0.778  1.00  0.00           N  
HETATM   20  C17 UNL     1       2.756   0.277  -0.197  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.556   0.963  -1.364  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.269  -1.104  -0.045  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.766  -1.226  -0.047  1.00  0.00           C  
HETATM   24  N2  UNL     1       0.083  -0.848  -1.169  1.00  0.00           N  
HETATM   25  C20 UNL     1      -0.620  -0.093  -1.779  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.924  -0.519  -3.150  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.283   1.190  -1.488  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.754   1.680  -0.239  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.753   1.117  -1.240  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.276   2.551  -1.093  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.571   0.402  -2.252  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.045   0.505   0.137  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.421   0.510   0.317  1.00  0.00           O  
HETATM   34  P1  UNL     1      -4.952  -0.042   1.793  1.00  0.00           P  
HETATM   35  O6  UNL     1      -4.878  -1.565   1.811  1.00  0.00           O  
HETATM   36  O7  UNL     1      -4.051   0.604   3.093  1.00  0.00           O  
HETATM   37  O8  UNL     1      -6.527   0.416   2.051  1.00  0.00           O  
HETATM   38  P2  UNL     1      -6.909   1.846   1.116  1.00  0.00           P  
HETATM   39  O9  UNL     1      -7.994   2.529   1.961  1.00  0.00           O  
HETATM   40  O10 UNL     1      -5.644   2.804   0.954  1.00  0.00           O  
HETATM   41  O11 UNL     1      -7.700   1.245  -0.290  1.00  0.00           O  
HETATM   42  C26 UNL     1      -9.086   1.612  -0.060  1.00  0.00           C  
HETATM   43  C27 UNL     1      -9.784   0.347  -0.124  1.00  0.00           C  
HETATM   44  O12 UNL     1     -11.033   0.513   0.687  1.00  0.00           O  
HETATM   45  C28 UNL     1     -11.087  -0.856   1.034  1.00  0.00           C  
HETATM   46  N3  UNL     1     -12.226  -1.204   1.798  1.00  0.00           N  
HETATM   47  C29 UNL     1     -12.303  -1.788   2.995  1.00  0.00           C  
HETATM   48  N4  UNL     1     -13.608  -1.935   3.361  1.00  0.00           N  
HETATM   49  C30 UNL     1     -14.367  -1.445   2.392  1.00  0.00           C  
HETATM   50  C31 UNL     1     -15.727  -1.334   2.199  1.00  0.00           C  
HETATM   51  N5  UNL     1     -16.689  -1.819   3.103  1.00  0.00           N  
HETATM   52  N6  UNL     1     -16.143  -0.758   1.043  1.00  0.00           N  
HETATM   53  C32 UNL     1     -15.329  -0.300   0.095  1.00  0.00           C  
HETATM   54  N7  UNL     1     -14.014  -0.431   0.316  1.00  0.00           N  
HETATM   55  C33 UNL     1     -13.525  -0.985   1.411  1.00  0.00           C  
HETATM   56  C34 UNL     1     -10.967  -1.574  -0.317  1.00  0.00           C  
HETATM   57  O13 UNL     1      -9.879  -2.418  -0.230  1.00  0.00           O  
HETATM   58  C35 UNL     1     -10.451  -0.341  -1.207  1.00  0.00           C  
HETATM   59  O14 UNL     1      -9.834  -0.828  -2.302  1.00  0.00           O  
HETATM   60  P3  UNL     1     -11.037  -0.760  -3.552  1.00  0.00           P  
HETATM   61  O15 UNL     1     -10.548  -1.403  -4.808  1.00  0.00           O  
HETATM   62  O16 UNL     1     -12.413  -1.607  -3.016  1.00  0.00           O  
HETATM   63  O17 UNL     1     -11.526   0.820  -3.829  1.00  0.00           O  
HETATM   64  H1  UNL     1      16.561  -1.060   0.549  1.00  0.00           H  
HETATM   65  H2  UNL     1      16.269  -0.826  -1.209  1.00  0.00           H  
HETATM   66  H3  UNL     1      17.643  -1.838  -0.627  1.00  0.00           H  
HETATM   67  H4  UNL     1      15.069  -2.753  -1.355  1.00  0.00           H  
HETATM   68  H5  UNL     1      16.418  -3.717  -0.719  1.00  0.00           H  
HETATM   69  H6  UNL     1      15.640  -3.104   1.689  1.00  0.00           H  
HETATM   70  H7  UNL     1      14.582  -4.174   0.711  1.00  0.00           H  
HETATM   71  H8  UNL     1      13.392  -2.440   2.028  1.00  0.00           H  
HETATM   72  H9  UNL     1      12.965  -2.581   0.268  1.00  0.00           H  
HETATM   73  H10 UNL     1      14.757  -0.427   1.633  1.00  0.00           H  
HETATM   74  H11 UNL     1      14.332  -0.387  -0.113  1.00  0.00           H  
HETATM   75  H12 UNL     1      12.851   0.211   2.421  1.00  0.00           H  
HETATM   76  H13 UNL     1      11.821  -0.647   1.290  1.00  0.00           H  
HETATM   77  H14 UNL     1      11.682   1.808   1.077  1.00  0.00           H  
HETATM   78  H15 UNL     1      13.419   1.901   0.588  1.00  0.00           H  
HETATM   79  H16 UNL     1      12.014   1.935  -1.329  1.00  0.00           H  
HETATM   80  H17 UNL     1      12.915   0.372  -1.285  1.00  0.00           H  
HETATM   81  H18 UNL     1      11.071  -0.869  -0.238  1.00  0.00           H  
HETATM   82  H19 UNL     1       8.911  -0.206  -0.792  1.00  0.00           H  
HETATM   83  H20 UNL     1       8.562   1.579  -2.447  1.00  0.00           H  
HETATM   84  H21 UNL     1      10.140   2.351  -2.132  1.00  0.00           H  
HETATM   85  H22 UNL     1       8.030   3.425  -1.311  1.00  0.00           H  
HETATM   86  H23 UNL     1       9.449   3.435  -0.250  1.00  0.00           H  
HETATM   87  H24 UNL     1       8.632   1.581   1.110  1.00  0.00           H  
HETATM   88  H25 UNL     1       7.701   3.053   1.175  1.00  0.00           H  
HETATM   89  H26 UNL     1       5.063  -1.174   2.908  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.965  -1.279   1.159  1.00  0.00           H  
HETATM   91  H28 UNL     1       3.669   1.002   2.845  1.00  0.00           H  
HETATM   92  H29 UNL     1       2.825  -0.469   2.384  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.079   1.849  -1.445  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.644  -1.749  -0.918  1.00  0.00           H  
HETATM   95  H32 UNL     1       2.709  -1.590   0.835  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.567  -2.345   0.149  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.433  -0.776   0.924  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.320  -0.019  -3.824  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.035   1.954  -2.205  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.202   2.529  -0.060  1.00  0.00           H  
HETATM  101  H38 UNL     1      -3.180   2.907  -0.077  1.00  0.00           H  
HETATM  102  H39 UNL     1      -4.376   2.544  -1.359  1.00  0.00           H  
HETATM  103  H40 UNL     1      -2.818   3.237  -1.823  1.00  0.00           H  
HETATM  104  H41 UNL     1      -3.397  -0.703  -2.243  1.00  0.00           H  
HETATM  105  H42 UNL     1      -4.662   0.503  -1.956  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.502   0.746  -3.279  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.580   1.158   0.883  1.00  0.00           H  
HETATM  108  H45 UNL     1      -2.616  -0.506   0.182  1.00  0.00           H  
HETATM  109  H46 UNL     1      -4.609   1.310   3.549  1.00  0.00           H  
HETATM  110  H47 UNL     1      -5.756   3.771   1.168  1.00  0.00           H  
HETATM  111  H48 UNL     1      -9.299   2.139  -1.113  1.00  0.00           H  
HETATM  112  H49 UNL     1      -9.190   2.351   0.668  1.00  0.00           H  
HETATM  113  H50 UNL     1      -9.200  -0.451   0.460  1.00  0.00           H  
HETATM  114  H51 UNL     1     -10.142  -0.989   1.645  1.00  0.00           H  
HETATM  115  H52 UNL     1     -11.456  -2.118   3.623  1.00  0.00           H  
HETATM  116  H53 UNL     1     -16.678  -1.545   4.085  1.00  0.00           H  
HETATM  117  H54 UNL     1     -17.422  -2.482   2.773  1.00  0.00           H  
HETATM  118  H55 UNL     1     -15.644   0.144  -0.796  1.00  0.00           H  
HETATM  119  H56 UNL     1     -11.883  -1.960  -0.700  1.00  0.00           H  
HETATM  120  H57 UNL     1      -9.465  -2.434   0.666  1.00  0.00           H  
HETATM  121  H58 UNL     1     -11.409   0.200  -1.457  1.00  0.00           H  
HETATM  122  H59 UNL     1     -13.180  -0.992  -2.840  1.00  0.00           H  
HETATM  123  H60 UNL     1     -12.259   1.138  -3.237  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   20
CONECT   20   21   22
CONECT   21   93
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   25
CONECT   25   26   27
CONECT   26   98
CONECT   27   28   29   99
CONECT   28  100
CONECT   29   30   31   32
CONECT   30  101  102  103
CONECT   31  104  105  106
CONECT   32   33  107  108
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  109
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  110
CONECT   41   42
CONECT   42   43  111  112
CONECT   43   44   58  113
CONECT   44   45
CONECT   45   46   56  114
CONECT   46   47   55
CONECT   47   48   48  115
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  116  117
CONECT   52   53   53
CONECT   53   54  118
CONECT   54   55   55
CONECT   56   57   58  119
CONECT   57  120
CONECT   58   59  121
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  122
CONECT   63  123
END

HMDB0062426
     RDKit          3D
5Z-tetradecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   16.5284   -1.5612   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   -2.8418   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -3.0846    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954   -2.2246    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -0.7601    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0542    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265    1.2866    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1298    0.9938   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.1491   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7364    0.5490   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048    1.7792   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7372   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    2.1857    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(cis-Delta(5))-Tetradecanoyl-CoA	ChEBI
(cis-Delta(5))-Tetradecanoyl-coenzyme A	ChEBI
14:1(N-9)-CoA	ChEBI
5Z-Tetradecenoyl-CoA	ChEBI
5Z-Tetradecenoyl-coenzyme A	ChEBI
C14:1(N-9)-CoA	ChEBI
cis-5-Tetradecenoyl-CoA	ChEBI
cis-5-Tetradecenoyl-coenzyme A	ChEBI
cis-Tetradec-5-enoyl-CoA	ChEBI
cis-Tetradec-5-enoyl-coenzyme A	ChEBI
Z-Tetradec-5-enoyl-CoA	ChEBI
Z-Tetradec-5-enoyl-coenzyme A	ChEBI
(cis-Δ(5))-tetradecanoyl-CoA	Generator
(cis-Δ(5))-tetradecanoyl-coenzyme A	Generator

Chemical Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Molecular Weight

975.88

Monoisotopic Molecular Weight

975.297925668

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5Z)-tetradec-5-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5Z)-tetradec-5-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-/t24-,28-,29-,30+,34-/m1/s1

InChI Key

MRVDZOHJMLTLHJ-STFCKWFXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl 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
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
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
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:70712 )
11,12-saturated fatty acyl-CoA (CHEBI:70712 )
unsaturated fatty acyl-CoA (CHEBI:70712 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.01 g/l	ALOGPS
LogP	1.87	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.19	ALOGPS
logP	-0.39	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	229.61 m³·mol⁻¹	ChemAxon
Polarizability	95.13 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]-	291.53	30932474
DeepCCS	[M+Na]+	264.783	30932474
AllCCS	[M+H]+	285.0	32859911
AllCCS	[M+H-H2O]+	285.6	32859911
AllCCS	[M+NH4]+	284.4	32859911
AllCCS	[M+Na]+	284.3	32859911
AllCCS	[M-H]-	290.3	32859911
AllCCS	[M+Na-2H]-	296.2	32859911
AllCCS	[M+HCOO]-	302.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 10V, Positive-QTOF	splash10-052r-2945000202-cc491d99059eb51affe4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 20V, Positive-QTOF	splash10-0019-1973200000-22b08711a7d035821dd0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1921000000-4145de3d46713b740de4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 10V, Negative-QTOF	splash10-0a59-3951333406-622d6e97aa280e7c86d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 20V, Negative-QTOF	splash10-003r-3910201000-fbc35226084757df8c52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-799f95b58f85c8583712	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 10V, Positive-QTOF	splash10-004i-0000000019-56bf0cea74641699aec6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 20V, Positive-QTOF	splash10-0a59-0100100298-ed99571cbd5bb48c84f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 40V, Positive-QTOF	splash10-014i-0001900000-4ef0c7ff57088fd64d5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-815abae741e8ce41dacb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 20V, Negative-QTOF	splash10-00di-3020203209-883c87c74f90aa761560	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-tetradecenoyl-CoA 40V, Negative-QTOF	splash10-05r9-3001511729-a700058fdc6e9ae50003	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-15436

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70679011

PDB ID

Not Available

ChEBI ID

70712

Food Biomarker Ontology

Not Available

VMH ID

M01141

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5Z-tetradecenoyl-CoA (HMDB0062426)

MOL for HMDB0062426 (5Z-tetradecenoyl-CoA)

3D MOL for HMDB0062426 (5Z-tetradecenoyl-CoA)

3D SDF for HMDB0062426 (5Z-tetradecenoyl-CoA)

3D-SDF for HMDB0062426 (5Z-tetradecenoyl-CoA)

PDB for HMDB0062426 (5Z-tetradecenoyl-CoA)

3D PDB for HMDB0062426 (5Z-tetradecenoyl-CoA)

SMILES for HMDB0062426 (5Z-tetradecenoyl-CoA)

INCHI for HMDB0062426 (5Z-tetradecenoyl-CoA)

Structure for HMDB0062426 (5Z-tetradecenoyl-CoA)

3D Structure for HMDB0062426 (5Z-tetradecenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra