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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:47:33 UTC

Update Date

2021-09-14 15:43:27 UTC

HMDB ID

HMDB0112236

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Myristoleoyl-CoA

Description

Myristoleoyl-CoA, also known as (9Z)-myristoleoyl-coenzyme A or (Z)-tetradec-9-enoyl-CoA, is a member of the class of compounds known as long-chain fatty acyl-CoAs. Long-chain fatty acyl-CoAs are acyl-CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Thus, myristoleoyl-CoA is considered to be a fatty ester lipid molecule. Myristoleoyl-CoA results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristoleic acid.

Structure

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

      
  Mrv1652309151720252D          

 63 65  0  0  1  0            999 V2000
   12.6094   -1.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9420   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2745   -1.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5295   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8394   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -5.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -3.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -2.1986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7486   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -1.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -3.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -4.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   -1.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0072   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0072   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501   -0.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361   -2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1505   -1.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -5.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2907   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0112236
     RDKit          3D
Myristoleoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   15.5844   -0.2179   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    0.3890   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   -0.7570   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -0.2249   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941   -1.3048    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -1.2934    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307   -0.2611    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7340    0.5297    3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    1.3916    3.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756    1.0095    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.2424    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.1310    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -0.6744    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -0.8570    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0688    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.2431    2.0335 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -2.2418    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.0428    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.9759    3.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -0.9536    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.9983    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8796    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.0078    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.0008    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    0.0016   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.8863   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.9890   -2.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2466    1.6688   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.0468   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.9996   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    2.8720   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.3801   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.3191   -2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    1.5742   -2.0961 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9624    2.5376   -2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    1.3827   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.0751   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424   -0.0646   -3.8335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0083   -1.0169   -4.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    1.4215   -4.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -0.6367   -3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8585   -0.2372   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1436   -0.8282   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3500   -0.4638    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7321   -0.5270    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1520   -0.0139    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7042    1.0408    2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3914    1.1827    3.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2954    0.1846    3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2424   -0.1429    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4344    0.5858    5.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0161   -1.2214    4.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8535   -1.9322    3.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9342   -1.6082    2.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1295   -0.5415    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2099    0.2463   -0.8889 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5585    0.0923   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3378   -0.3871   -1.9786 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0414   -1.5153   -2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4125   -1.4377   -4.0457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2592   -0.9419   -4.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7276   -0.3756   -4.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9293   -2.9700   -4.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9143   -0.8369   -4.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0801    0.5337   -4.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4030   -0.8402   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3390    1.1405   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375    0.8556   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890   -1.5135   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564   -1.2330   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123    0.7059   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    0.0570   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4951   -2.1736   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1217   -2.1520    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    0.4734    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2059   -0.8203    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703   -0.1372    4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    1.2226    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6679    2.1946    4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731    2.1454    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    1.9868    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.5437    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    0.6281    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -0.8355    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   -0.3343    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    1.1709    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002   -0.0887    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184   -1.6259    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.2034    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.2208    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.9996    3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.1434    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.9388    4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -1.6676    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    0.1114    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0306    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.9034    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.7101    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.5159   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.2451   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    4.0430   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    3.0265   -3.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.6688   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.5013    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.8110   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.9294   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.7780   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.7405   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    1.2914    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338    1.5239   -5.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0194   -0.6993   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.8530   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0223   -1.9260   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0204   -1.5969    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9321    1.7218    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3226    1.0951    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6718    0.6387    6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4882   -2.7833    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9137    1.3176   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0024    0.9489   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443    0.3200   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5027    0.5477   -4.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7677   -3.1580   -4.0091 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  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
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
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  9 80  1  0
 10 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
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 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  6
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  1
 57120  1  0
 58121  1  6
 62122  1  0
 63123  1  0
M  END

      
  Mrv1652309151720252D          

 63 65  0  0  1  0            999 V2000
   12.6094   -1.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9420   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2745   -1.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5295   -2.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8394   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -5.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -3.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -2.1986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7486   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -1.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -3.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445   -4.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   -1.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0072   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0072   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501   -0.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361   -2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1505   -1.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -5.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2907   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112236

> <DATABASE_NAME>
hmdb

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

> <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/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b8-7-/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
GIIFECKTWKZXGU-FJXLYLFVSA-N

> <FORMULA>
C35H60N7O17P3S

> <MOLECULAR_WEIGHT>
975.88

> <EXACT_MASS>
975.297925668

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
95.90838024398846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
-0.6527496078146271

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
228.5625

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112236
     RDKit          3D
Myristoleoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   15.5844   -0.2179   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    0.3890   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   -0.7570   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -0.2249   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941   -1.3048    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -1.2934    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307   -0.2611    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7340    0.5297    3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    1.3916    3.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756    1.0095    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.2424    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.1310    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -0.6744    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -0.8570    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0688    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.2431    2.0335 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -2.2418    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.0428    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.9759    3.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -0.9536    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.9983    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8796    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.0078    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.0008    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7731    2.1454    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    1.9868    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9148    0.6281    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -0.8355    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   -0.3343    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8002   -0.0887    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184   -1.6259    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4820   -2.0306    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.9034    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9413    1.2451   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7768    3.0265   -3.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.6688   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.5013    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.8110   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.9294   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.7780   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.7405   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    1.2914    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338    1.5239   -5.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0194   -0.6993   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.8530   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9321    1.7218    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3226    1.0951    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6718    0.6387    6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9137    1.3176   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0024    0.9489   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7677   -3.1580   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      23.538  -2.721   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.292  -1.816   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.062  -4.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.046  -2.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.522  -4.186   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.967  -5.432   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.946 -10.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.332 -11.034   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.612 -11.034   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.278 -10.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.945 -11.034   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.665  -7.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.278  -8.724   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.665  -6.414   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       6.998  -6.414   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.331  -5.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.998  -4.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.895  -2.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.665  -3.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.435  -2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.331  -4.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.997  -3.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.332  -3.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.412  -3.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.492  -3.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.872  -1.794   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.872  -4.874   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.952  -1.794   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.952  -4.874   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      13.872  -3.334   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      16.952  -3.334   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      19.581  -2.245   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.616  -5.432   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.076  -6.972   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.156  -6.972   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      20.616  -6.972   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      20.616  -8.511   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      25.002  -2.245   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.147  -3.276   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.629  -0.838   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.480  -2.506   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      26.147  -4.816   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      27.160  -0.999   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      28.814  -3.275   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.481  -5.585   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      28.814  -4.815   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      30.148  -2.505   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      13.666 -10.264   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      14.999 -12.574   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.999 -11.034   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.333 -10.264   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.667 -11.034   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.000 -10.264   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.334 -11.034   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.668 -10.264   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.002 -11.034   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.335 -10.264   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.669 -11.034   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.209 -11.034   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.543 -10.264   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.876 -11.034   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.210 -10.264   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.544 -11.034   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0112236
HETATM    1  C1  UNL     1      15.584  -0.218  -3.891  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.727   0.389  -2.803  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.338  -0.757  -1.875  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.472  -0.225  -0.741  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.094  -1.305   0.178  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.452  -1.293   1.460  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.231  -0.261   2.091  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.734   0.530   3.228  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.567   1.392   3.196  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.176   1.009   3.092  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.638   0.242   1.964  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.099   0.131   2.150  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.559  -0.674   1.000  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.081  -0.857   1.116  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.338  -0.069   0.593  1.00  0.00           O  
HETATM   16  S1  UNL     1       6.493  -2.243   2.033  1.00  0.00           S  
HETATM   17  C15 UNL     1       4.687  -2.242   2.121  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.194  -1.043   2.887  1.00  0.00           C  
HETATM   19  N1  UNL     1       2.791  -0.976   3.081  1.00  0.00           N  
HETATM   20  C17 UNL     1       1.865  -0.954   2.003  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.316  -0.998   0.836  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.418  -0.880   2.277  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.489  -1.008   1.121  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.281   0.001   0.111  1.00  0.00           N  
HETATM   25  C20 UNL     1      -1.141   0.002  -1.038  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.036  -0.886  -1.091  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.989   0.989  -2.105  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.247   1.669  -1.986  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.094   2.047  -2.072  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.870   3.000  -3.203  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.942   2.872  -0.788  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.426   1.380  -2.123  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.464   2.319  -2.105  1.00  0.00           O  
HETATM   34  P1  UNL     1      -5.967   1.574  -2.096  1.00  0.00           P  
HETATM   35  O6  UNL     1      -6.962   2.538  -2.707  1.00  0.00           O  
HETATM   36  O7  UNL     1      -6.429   1.383  -0.452  1.00  0.00           O  
HETATM   37  O8  UNL     1      -6.018   0.075  -2.819  1.00  0.00           O  
HETATM   38  P2  UNL     1      -7.342  -0.065  -3.833  1.00  0.00           P  
HETATM   39  O9  UNL     1      -7.008  -1.017  -4.986  1.00  0.00           O  
HETATM   40  O10 UNL     1      -7.700   1.421  -4.570  1.00  0.00           O  
HETATM   41  O11 UNL     1      -8.713  -0.637  -3.071  1.00  0.00           O  
HETATM   42  C26 UNL     1      -8.858  -0.237  -1.763  1.00  0.00           C  
HETATM   43  C27 UNL     1     -10.144  -0.828  -1.204  1.00  0.00           C  
HETATM   44  O12 UNL     1     -10.350  -0.464   0.127  1.00  0.00           O  
HETATM   45  C28 UNL     1     -11.732  -0.527   0.319  1.00  0.00           C  
HETATM   46  N3  UNL     1     -12.152  -0.014   1.568  1.00  0.00           N  
HETATM   47  C29 UNL     1     -11.704   1.041   2.242  1.00  0.00           C  
HETATM   48  N4  UNL     1     -12.391   1.183   3.415  1.00  0.00           N  
HETATM   49  C30 UNL     1     -13.295   0.185   3.475  1.00  0.00           C  
HETATM   50  C31 UNL     1     -14.242  -0.143   4.435  1.00  0.00           C  
HETATM   51  N5  UNL     1     -14.434   0.586   5.628  1.00  0.00           N  
HETATM   52  N6  UNL     1     -15.016  -1.221   4.204  1.00  0.00           N  
HETATM   53  C32 UNL     1     -14.854  -1.932   3.078  1.00  0.00           C  
HETATM   54  N7  UNL     1     -13.934  -1.608   2.152  1.00  0.00           N  
HETATM   55  C33 UNL     1     -13.130  -0.541   2.324  1.00  0.00           C  
HETATM   56  C34 UNL     1     -12.210   0.246  -0.889  1.00  0.00           C  
HETATM   57  O13 UNL     1     -13.559   0.092  -1.126  1.00  0.00           O  
HETATM   58  C35 UNL     1     -11.338  -0.387  -1.979  1.00  0.00           C  
HETATM   59  O14 UNL     1     -12.041  -1.515  -2.398  1.00  0.00           O  
HETATM   60  P3  UNL     1     -12.412  -1.438  -4.046  1.00  0.00           P  
HETATM   61  O15 UNL     1     -11.259  -0.942  -4.865  1.00  0.00           O  
HETATM   62  O16 UNL     1     -13.728  -0.376  -4.305  1.00  0.00           O  
HETATM   63  O17 UNL     1     -12.929  -2.970  -4.535  1.00  0.00           O  
HETATM   64  H1  UNL     1      14.914  -0.837  -4.532  1.00  0.00           H  
HETATM   65  H2  UNL     1      16.080   0.534  -4.524  1.00  0.00           H  
HETATM   66  H3  UNL     1      16.403  -0.840  -3.432  1.00  0.00           H  
HETATM   67  H4  UNL     1      15.339   1.141  -2.227  1.00  0.00           H  
HETATM   68  H5  UNL     1      13.837   0.856  -3.255  1.00  0.00           H  
HETATM   69  H6  UNL     1      13.789  -1.513  -2.464  1.00  0.00           H  
HETATM   70  H7  UNL     1      15.256  -1.233  -1.492  1.00  0.00           H  
HETATM   71  H8  UNL     1      13.812   0.706  -0.323  1.00  0.00           H  
HETATM   72  H9  UNL     1      12.497   0.057  -1.283  1.00  0.00           H  
HETATM   73  H10 UNL     1      12.495  -2.174  -0.147  1.00  0.00           H  
HETATM   74  H11 UNL     1      13.122  -2.152   2.083  1.00  0.00           H  
HETATM   75  H12 UNL     1      14.670   0.473   1.354  1.00  0.00           H  
HETATM   76  H13 UNL     1      15.206  -0.820   2.436  1.00  0.00           H  
HETATM   77  H14 UNL     1      13.670  -0.137   4.172  1.00  0.00           H  
HETATM   78  H15 UNL     1      14.615   1.223   3.559  1.00  0.00           H  
HETATM   79  H16 UNL     1      12.668   2.195   4.052  1.00  0.00           H  
HETATM   80  H17 UNL     1      12.773   2.145   2.312  1.00  0.00           H  
HETATM   81  H18 UNL     1      10.557   1.987   3.117  1.00  0.00           H  
HETATM   82  H19 UNL     1      10.808   0.544   4.091  1.00  0.00           H  
HETATM   83  H20 UNL     1      10.915   0.628   0.999  1.00  0.00           H  
HETATM   84  H21 UNL     1      10.985  -0.835   2.035  1.00  0.00           H  
HETATM   85  H22 UNL     1       8.929  -0.334   3.126  1.00  0.00           H  
HETATM   86  H23 UNL     1       8.718   1.171   2.144  1.00  0.00           H  
HETATM   87  H24 UNL     1       8.800  -0.089   0.074  1.00  0.00           H  
HETATM   88  H25 UNL     1       9.118  -1.626   0.956  1.00  0.00           H  
HETATM   89  H26 UNL     1       4.347  -3.203   2.575  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.251  -2.221   1.079  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.737  -1.000   3.868  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.559  -0.143   2.338  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.402  -0.939   4.067  1.00  0.00           H  
HETATM   94  H31 UNL     1       0.161  -1.668   3.018  1.00  0.00           H  
HETATM   95  H32 UNL     1       0.222   0.111   2.761  1.00  0.00           H  
HETATM   96  H33 UNL     1      -0.482  -2.031   0.664  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.545  -0.903   1.525  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.466   0.710   0.199  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.005   0.516  -3.087  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.941   1.245  -2.559  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.691   4.043  -2.891  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.777   3.027  -3.855  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.015   2.669  -3.856  1.00  0.00           H  
HETATM  104  H41 UNL     1      -2.584   2.501   0.024  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.869   2.811  -0.513  1.00  0.00           H  
HETATM  106  H43 UNL     1      -2.183   3.929  -0.962  1.00  0.00           H  
HETATM  107  H44 UNL     1      -3.579   0.778  -1.198  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.465   0.741  -3.005  1.00  0.00           H  
HETATM  109  H46 UNL     1      -5.623   1.291   0.120  1.00  0.00           H  
HETATM  110  H47 UNL     1      -7.134   1.524  -5.397  1.00  0.00           H  
HETATM  111  H48 UNL     1      -8.019  -0.699  -1.194  1.00  0.00           H  
HETATM  112  H49 UNL     1      -8.821   0.853  -1.632  1.00  0.00           H  
HETATM  113  H50 UNL     1     -10.022  -1.926  -1.255  1.00  0.00           H  
HETATM  114  H51 UNL     1     -12.020  -1.597   0.162  1.00  0.00           H  
HETATM  115  H52 UNL     1     -10.932   1.722   1.974  1.00  0.00           H  
HETATM  116  H53 UNL     1     -15.323   1.095   5.860  1.00  0.00           H  
HETATM  117  H54 UNL     1     -13.672   0.639   6.336  1.00  0.00           H  
HETATM  118  H55 UNL     1     -15.488  -2.783   2.929  1.00  0.00           H  
HETATM  119  H56 UNL     1     -11.914   1.318  -0.804  1.00  0.00           H  
HETATM  120  H57 UNL     1     -14.002   0.949  -1.343  1.00  0.00           H  
HETATM  121  H58 UNL     1     -11.144   0.320  -2.794  1.00  0.00           H  
HETATM  122  H59 UNL     1     -13.503   0.548  -4.023  1.00  0.00           H  
HETATM  123  H60 UNL     1     -13.768  -3.158  -4.009  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    6   73
CONECT    6    7   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   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   93
CONECT   20   21   21   22
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   98
CONECT   25   26   26   27
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

HMDB0112236
     RDKit          3D
Myristoleoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
   15.5844   -0.2179   -3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    0.3890   -2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   -0.7570   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -0.2249   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941   -1.3048    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -1.2934    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307   -0.2611    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7340    0.5297    3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    1.3916    3.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756    1.0095    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    0.2424    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.1310    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588   -0.6744    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -0.8570    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0688    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -2.2431    2.0335 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -2.2418    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.0428    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.9759    3.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -0.9536    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.9983    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8796    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.0078    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.0008    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    0.0016   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.8863   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.9890   -2.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2466    1.6688   -1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.0468   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.9996   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    2.8720   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.3801   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.3191   -2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    1.5742   -2.0961 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9624    2.5376   -2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    1.3827   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.0751   -2.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424   -0.0646   -3.8335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0083   -1.0169   -4.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    1.4215   -4.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -0.6367   -3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8585   -0.2372   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1436   -0.8282   -1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3500   -0.4638    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7321   -0.5270    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1520   -0.0139    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7042    1.0408    2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3914    1.1827    3.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2954    0.1846    3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2424   -0.1429    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4344    0.5858    5.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0161   -1.2214    4.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8535   -1.9322    3.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9342   -1.6082    2.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1295   -0.5415    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2099    0.2463   -0.8889 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5585    0.0923   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3378   -0.3871   -1.9786 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0414   -1.5153   -2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4125   -1.4377   -4.0457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2592   -0.9419   -4.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7276   -0.3756   -4.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9293   -2.9700   -4.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9143   -0.8369   -4.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0801    0.5337   -4.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4030   -0.8402   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3390    1.1405   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375    0.8556   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890   -1.5135   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564   -1.2330   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123    0.7059   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    0.0570   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4951   -2.1736   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1217   -2.1520    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    0.4734    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2059   -0.8203    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703   -0.1372    4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    1.2226    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6679    2.1946    4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731    2.1454    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    1.9868    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.5437    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    0.6281    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -0.8355    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   -0.3343    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    1.1709    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002   -0.0887    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184   -1.6259    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.2034    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.2208    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.9996    3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.1434    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.9388    4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -1.6676    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    0.1114    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.0306    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -0.9034    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.7101    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.5159   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.2451   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    4.0430   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    3.0265   -3.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.6688   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    2.5013    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.8110   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.9294   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.7780   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.7405   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    1.2914    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338    1.5239   -5.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0194   -0.6993   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.8530   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0223   -1.9260   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0204   -1.5969    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9321    1.7218    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3226    1.0951    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6718    0.6387    6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4882   -2.7833    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9137    1.3176   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0024    0.9489   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443    0.3200   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5027    0.5477   -4.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7677   -3.1580   -4.0091 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
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  6  7  1  0
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  8  9  1  0
  9 10  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(9Z)-Myristoleoyl-coenzyme A	ChEBI
(Z)-Tetradec-9-enoyl-CoA	ChEBI
(Z)-Tetradec-9-enoyl-coenzyme A	ChEBI
cis-Tetradec-9-enoyl-CoA	ChEBI
cis-Tetradec-9-enoyl-coenzyme A	ChEBI
Myristoleoyl-coenzyme A	ChEBI
(9Z)-Myristoleoyl-CoA	HMDB
CoA(14:1(9Z))	HMDB
Myristoleoyl-CoA	SMPDB, ChEBI

Chemical Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Molecular Weight

975.88

Monoisotopic Molecular Weight

975.297925668

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-tetradec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

87935-97-5

SMILES

CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

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/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b8-7-/t24-,28-,29-,30+,34-/m1/s1

InChI Key

GIIFECKTWKZXGU-FJXLYLFVSA-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

unsaturated fatty acyl-CoA (CHEBI:65087 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	-0.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	228.56 m³·mol⁻¹	ChemAxon
Polarizability	95.91 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+H]+	223.367	30932474
DeepCCS	[M-H]-	221.713	30932474
DeepCCS	[M-2H]-	256.577	30932474
DeepCCS	[M+Na]+	229.978	30932474
AllCCS	[M+H]+	285.1	32859911
AllCCS	[M+H-H2O]+	285.7	32859911
AllCCS	[M+NH4]+	284.5	32859911
AllCCS	[M+Na]+	284.3	32859911
AllCCS	[M-H]-	289.5	32859911
AllCCS	[M+Na-2H]-	295.4	32859911
AllCCS	[M+HCOO]-	301.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.19 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7773 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2646.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	132.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	511.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	630.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	919.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1022.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	639.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	911.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	360.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	111.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.5 seconds	40023050

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 - Myristoleoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101102-94421072e9f283d05769	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 20V, Positive-QTOF	splash10-000i-0941400000-4ab4933097ed88fa7e0a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-7c9838ee0a1cdf49d075	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 10V, Negative-QTOF	splash10-0a59-4971342506-5c05a21b35a785d810e3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 20V, Negative-QTOF	splash10-0560-4920201000-ec8e6560ec99e5fc2690	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 40V, Negative-QTOF	splash10-0a7i-5900000000-537871a5a953ed8c2f05	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-d8d26942d23bb14e23ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 20V, Negative-QTOF	splash10-00di-4020302409-4438d6687f481b004e16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 40V, Negative-QTOF	splash10-056r-2101200209-eed34f4983a5d49ae0d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 10V, Positive-QTOF	splash10-004i-0000000009-a9a697f3942f9d6788e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 20V, Positive-QTOF	splash10-000i-0900100478-534f644b61ca516b39cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myristoleoyl-CoA 40V, Positive-QTOF	splash10-014i-0101900000-13561f0a8a60cf764cb1	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(15:0/20:0/14:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/14:0/14:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/14:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/16:0/14:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/18:0/14:1(9Z))		Not Available