Hmdb loader

Showing metabocard for (10Z,13Z)-Nonadecadienoyl-CoA (HMDB0112237)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 16:47:50 UTC
Update Date2022-03-07 03:18:06 UTC
HMDB IDHMDB0112237
Secondary Accession NumbersNone
Metabolite Identification
Common Name(10Z,13Z)-Nonadecadienoyl-CoA
Description(10Z,13Z)-Nonadecadienoyl-CoA, also known as CoA(19:2(10Z,13Z)), 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. Based on a literature review very few articles have been published on (10Z,13Z)-Nonadecadienoyl-CoA.
Structure
Data?1563873232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

            
  Mrv1652309151718352D          

 68 70  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
   14.4655   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2905   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7195   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5445   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2590   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9735   -5.4986    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
   10.1787   -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
   12.3222   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7510   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6879   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4025   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1169   -5.9113    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
 52 53  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 53 54  1  0  0  0  0
 57 58  1  0  0  0  0
 56 57  1  0  0  0  0
 60 61  1  0  0  0  0
 59 60  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 62  1  0  0  0  0
 65 52  1  0  0  0  0
 51 59  1  0  0  0  0
 64 65  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

HMDB0112237
     RDKit          3D
(10Z,13Z)-Nonadecadienoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
  -15.1190   -0.5703   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1605   -0.5551   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7740    0.7934   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8201    1.8963   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1589    1.5295    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2309    2.5400    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9709    2.4423    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1121    1.2587    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6461   -0.0293    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3473   -0.7348   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -0.2975   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3351   -1.3769   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -1.6820   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7438   -0.5673    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411   -0.1148   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.0200   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    0.5637    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.5664    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    2.0670    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    2.0239   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    2.7806    1.6481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    2.2121    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.7308    3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.4452    2.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.9081    2.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.8302    3.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.2490    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -2.7120    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -3.1762    1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -2.6357    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.6610   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -3.2079   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8628   -4.5281    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -2.4600    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.6295    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.1820   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -1.0208   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.6449   -1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.0508   -1.4691 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7656    1.7037   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    1.5587   -2.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.5292   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    2.3420   -0.5020 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9023    3.6724   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    1.4386    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    2.5768   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.5508   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1565    1.7511   -1.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8681    1.7424   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    1.0390   -1.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6218    0.5618    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855   -0.3083    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9315   -0.5032    2.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400    0.2555    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861    0.4154    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3347   -0.2887    3.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1200    1.2722    2.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9172    1.9190    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7980    1.7515    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129    0.9153    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5822   -0.1029   -1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6354   -0.7249   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346    0.6226   -2.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3739    1.0397   -3.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7736    0.4570   -5.3905 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.5955    1.5942   -6.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470   -0.4259   -5.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307   -0.5926   -6.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4270   -1.4213   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6330   -0.7623   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4912    0.3322   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7613   -1.0207   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9788   -1.2648   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5362    0.6763   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3860    1.0498   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4156    2.8238   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0714    2.0833   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0537    1.5807    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9060    0.4991    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6866    3.5831    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4138    3.3977    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6229    1.1357    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1800    1.5292    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3489   -0.5630    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8153   -1.7295   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9217    0.6669   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9181   -0.2887   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085   -2.2923   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -1.1433   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9184   -2.5762   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2971   -2.0622    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194   -1.0283    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3140    0.2576    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.2644   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584   -0.9587   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    1.2466   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489    1.8693    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.3540    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8909    0.2431    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    1.1945    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    2.5018    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    2.3969    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    2.7918    3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3663   -3.9918    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -3.2681   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -5.2034   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7347   -2.1803    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -2.1400    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387   -3.1286    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -4.2540   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5450    0.1459   -5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2325   -0.3154   -6.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61132  1  1
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 63134  1  6
 67135  1  0
 68136  1  0
M  END
Download

3D SDF for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

            
  Mrv1652309151718352D          

 68 70  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
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    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
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   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
   14.4655   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2905   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7195   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5445   -5.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2590   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9735   -5.4986    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
   10.1787   -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
   12.3222   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7510   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6879   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4025   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1169   -5.9113    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
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  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
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  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 17 23  1  0  0  0  0
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 57 58  1  0  0  0  0
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 60 61  1  0  0  0  0
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 62 63  1  0  0  0  0
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 61 62  1  0  0  0  0
 65 52  1  0  0  0  0
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 64 65  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112237

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCC(=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/C40H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h8-9,11-12,27-29,33-35,39,50-51H,4-7,10,13-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b9-8-,12-11-/t29-,33-,34-,35+,39-/m1/s1

> <INCHI_KEY>
QKQLDNFEPOJFDE-DVSZPKTKSA-N

> <FORMULA>
C40H68N7O17P3S

> <MOLECULAR_WEIGHT>
1044.0

> <EXACT_MASS>
1043.360525926

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
105.5013975705231

> <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-[(10Z,13Z)-nonadeca-10,13-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.208172060518708

> <ALOGPS_LOGS>
-3.19

> <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>
252.6841

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-01 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-[(10Z,13Z)-nonadeca-10,13-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

HMDB0112237
     RDKit          3D
(10Z,13Z)-Nonadecadienoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
  -15.1190   -0.5703   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1605   -0.5551   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7740    0.7934   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8201    1.8963   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1589    1.5295    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2309    2.5400    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9709    2.4423    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1121    1.2587    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6461   -0.0293    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3473   -0.7348   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3924   -0.2975   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3351   -1.3769   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -1.6820   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7438   -0.5673    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411   -0.1148   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.0200   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    0.5637    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.5664    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    2.0670    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    2.0239   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    2.7806    1.6481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    2.2121    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.7308    3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.4452    2.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.9081    2.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -1.8302    3.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.2490    2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -2.7120    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -3.1762    1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -2.6357    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.6610   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -3.2079   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8628   -4.5281    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -2.4600    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.6295    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.1820   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -1.0208   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.6449   -1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.0508   -1.4691 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7656    1.7037   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    1.5587   -2.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.5292   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    2.3420   -0.5020 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9023    3.6724   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    1.4386    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    2.5768   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.5508   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1565    1.7511   -1.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8681    1.7424   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    1.0390   -1.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6218    0.5618    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855   -0.3083    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9315   -0.5032    2.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400    0.2555    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861    0.4154    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3347   -0.2887    3.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1200    1.2722    2.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9172    1.9190    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7980    1.7515    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129    0.9153    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5822   -0.1029   -1.8972 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6354   -0.7249   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346    0.6226   -2.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3739    1.0397   -3.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7736    0.4570   -5.3905 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.5955    1.5942   -6.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470   -0.4259   -5.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307   -0.5926   -6.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4270   -1.4213   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6330   -0.7623   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4912    0.3322   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7613   -1.0207   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9788   -1.2648   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5362    0.6763   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3860    1.0498   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4156    2.8238   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0714    2.0833   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0537    1.5807    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9060    0.4991    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6866    3.5831    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4138    3.3977    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6229    1.1357    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1800    1.5292    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3489   -0.5630    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8153   -1.7295   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9217    0.6669   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9181   -0.2887   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085   -2.2923   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -1.1433   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9184   -2.5762   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2971   -2.0622    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194   -1.0283    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3140    0.2576    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430    0.2644   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0584   -0.9587   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    1.2466   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489    1.8693    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.3540    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8909    0.2431    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    1.1945    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    2.5018    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    2.3969    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    2.7918    3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    0.3899    4.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    0.1337    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.1846    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9834    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -0.6462    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -2.8334    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -3.2645    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -3.9918    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -3.2681   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -5.2034   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -3.7164    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -2.1803    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -2.1400    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387   -3.1286    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -4.2540   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -2.8132   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -0.5142    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.5892    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    2.2812   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540    0.5054    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    0.5461   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.5383   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    2.7451   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5450    0.1459   -5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2325   -0.3154   -6.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

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      27.002 -10.264   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.542 -10.264   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.876 -11.034   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.210 -10.264   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.750 -10.264   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.083 -11.034   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.417 -10.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.667 -11.034   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.000 -10.264   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.334 -11.034   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.668 -10.264   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.001 -11.034   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.335 -10.264   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.669 -11.034   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.751 -11.034   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.085 -10.264   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.418 -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   59                                                       
CONECT   52   53   65                                                       
CONECT   53   52   54                                                       
CONECT   54   55   53                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   58   56                                                       
CONECT   58   57   66                                                       
CONECT   59   60   51                                                       
CONECT   60   61   59                                                       
CONECT   61   60   62                                                       
CONECT   62   63   61                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   52   64                                                       
CONECT   66   58   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

COMPND    HMDB0112237
HETATM    1  C1  UNL     1     -15.119  -0.570  -2.512  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.161  -0.555  -1.409  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.774   0.793  -1.226  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.820   1.896  -0.870  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.159   1.529   0.472  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.231   2.540   0.907  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.971   2.442   1.143  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.112   1.259   1.038  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.646  -0.029   0.713  1.00  0.00           C  
HETATM   10  C10 UNL     1     -12.347  -0.735  -0.350  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.392  -0.297  -1.381  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.335  -1.377  -1.492  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.571  -1.682  -0.266  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.744  -0.567   0.298  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.741  -0.115  -0.717  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.882   1.020  -0.153  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.159   0.564   1.061  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.267   1.566   1.693  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.156   2.067   0.877  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.151   2.024  -0.330  1.00  0.00           O  
HETATM   21  S1  UNL     1      -2.695   2.781   1.648  1.00  0.00           S  
HETATM   22  C20 UNL     1      -2.595   2.212   3.381  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.260   0.731   3.417  1.00  0.00           C  
HETATM   24  N1  UNL     1      -0.968   0.445   2.810  1.00  0.00           N  
HETATM   25  C22 UNL     1      -0.593  -0.908   2.720  1.00  0.00           C  
HETATM   26  O2  UNL     1      -1.325  -1.830   3.125  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.731  -1.249   2.111  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.676  -2.712   1.771  1.00  0.00           C  
HETATM   29  N2  UNL     1       1.897  -3.176   1.228  1.00  0.00           N  
HETATM   30  C25 UNL     1       2.517  -2.636   0.092  1.00  0.00           C  
HETATM   31  O3  UNL     1       2.041  -1.661  -0.540  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.797  -3.208  -0.426  1.00  0.00           C  
HETATM   33  O4  UNL     1       3.863  -4.528   0.116  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.906  -2.460   0.253  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.815  -2.630   1.777  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.202  -3.182  -0.129  1.00  0.00           C  
HETATM   37  C30 UNL     1       4.960  -1.021  -0.030  1.00  0.00           C  
HETATM   38  O5  UNL     1       5.145  -0.645  -1.355  1.00  0.00           O  
HETATM   39  P1  UNL     1       5.257   1.051  -1.469  1.00  0.00           P  
HETATM   40  O6  UNL     1       4.766   1.704  -0.189  1.00  0.00           O  
HETATM   41  O7  UNL     1       4.294   1.559  -2.753  1.00  0.00           O  
HETATM   42  O8  UNL     1       6.844   1.529  -1.769  1.00  0.00           O  
HETATM   43  P2  UNL     1       7.565   2.342  -0.502  1.00  0.00           P  
HETATM   44  O9  UNL     1       6.902   3.672  -0.194  1.00  0.00           O  
HETATM   45  O10 UNL     1       7.501   1.439   0.951  1.00  0.00           O  
HETATM   46  O11 UNL     1       9.198   2.577  -0.859  1.00  0.00           O  
HETATM   47  C31 UNL     1       9.688   1.551  -1.669  1.00  0.00           C  
HETATM   48  C32 UNL     1      11.156   1.751  -1.976  1.00  0.00           C  
HETATM   49  O12 UNL     1      11.868   1.742  -0.800  1.00  0.00           O  
HETATM   50  C33 UNL     1      13.049   1.039  -1.018  1.00  0.00           C  
HETATM   51  N3  UNL     1      13.622   0.562   0.203  1.00  0.00           N  
HETATM   52  C34 UNL     1      13.085  -0.308   1.061  1.00  0.00           C  
HETATM   53  N4  UNL     1      13.932  -0.503   2.090  1.00  0.00           N  
HETATM   54  C35 UNL     1      15.040   0.256   1.897  1.00  0.00           C  
HETATM   55  C36 UNL     1      16.186   0.415   2.645  1.00  0.00           C  
HETATM   56  N5  UNL     1      16.335  -0.289   3.853  1.00  0.00           N  
HETATM   57  N6  UNL     1      17.120   1.272   2.146  1.00  0.00           N  
HETATM   58  C37 UNL     1      16.917   1.919   0.985  1.00  0.00           C  
HETATM   59  N7  UNL     1      15.798   1.751   0.275  1.00  0.00           N  
HETATM   60  C38 UNL     1      14.813   0.915   0.697  1.00  0.00           C  
HETATM   61  C39 UNL     1      12.582  -0.103  -1.897  1.00  0.00           C  
HETATM   62  O13 UNL     1      13.635  -0.725  -2.570  1.00  0.00           O  
HETATM   63  C40 UNL     1      11.635   0.623  -2.828  1.00  0.00           C  
HETATM   64  O14 UNL     1      12.374   1.040  -3.926  1.00  0.00           O  
HETATM   65  P3  UNL     1      11.774   0.457  -5.390  1.00  0.00           P  
HETATM   66  O15 UNL     1      11.596   1.594  -6.375  1.00  0.00           O  
HETATM   67  O16 UNL     1      10.347  -0.426  -5.191  1.00  0.00           O  
HETATM   68  O17 UNL     1      12.931  -0.593  -6.043  1.00  0.00           O  
HETATM   69  H1  UNL     1     -14.427  -1.421  -2.291  1.00  0.00           H  
HETATM   70  H2  UNL     1     -15.633  -0.762  -3.463  1.00  0.00           H  
HETATM   71  H3  UNL     1     -14.491   0.332  -2.520  1.00  0.00           H  
HETATM   72  H4  UNL     1     -15.761  -1.021  -0.502  1.00  0.00           H  
HETATM   73  H5  UNL     1     -16.979  -1.265  -1.751  1.00  0.00           H  
HETATM   74  H6  UNL     1     -17.536   0.676  -0.404  1.00  0.00           H  
HETATM   75  H7  UNL     1     -17.386   1.050  -2.120  1.00  0.00           H  
HETATM   76  H8  UNL     1     -16.416   2.824  -0.754  1.00  0.00           H  
HETATM   77  H9  UNL     1     -15.071   2.083  -1.657  1.00  0.00           H  
HETATM   78  H10 UNL     1     -16.054   1.581   1.193  1.00  0.00           H  
HETATM   79  H11 UNL     1     -14.906   0.499   0.425  1.00  0.00           H  
HETATM   80  H12 UNL     1     -14.687   3.583   1.068  1.00  0.00           H  
HETATM   81  H13 UNL     1     -12.414   3.398   1.486  1.00  0.00           H  
HETATM   82  H14 UNL     1     -11.623   1.136   2.086  1.00  0.00           H  
HETATM   83  H15 UNL     1     -11.180   1.529   0.438  1.00  0.00           H  
HETATM   84  H16 UNL     1     -13.349  -0.563   1.430  1.00  0.00           H  
HETATM   85  H17 UNL     1     -12.815  -1.730  -0.527  1.00  0.00           H  
HETATM   86  H18 UNL     1     -10.922   0.667  -1.238  1.00  0.00           H  
HETATM   87  H19 UNL     1     -11.918  -0.289  -2.403  1.00  0.00           H  
HETATM   88  H20 UNL     1     -10.908  -2.292  -1.837  1.00  0.00           H  
HETATM   89  H21 UNL     1      -9.670  -1.143  -2.360  1.00  0.00           H  
HETATM   90  H22 UNL     1      -8.918  -2.576  -0.456  1.00  0.00           H  
HETATM   91  H23 UNL     1     -10.297  -2.062   0.514  1.00  0.00           H  
HETATM   92  H24 UNL     1      -8.219  -1.028   1.201  1.00  0.00           H  
HETATM   93  H25 UNL     1      -9.314   0.258   0.715  1.00  0.00           H  
HETATM   94  H26 UNL     1      -8.243   0.264  -1.610  1.00  0.00           H  
HETATM   95  H27 UNL     1      -7.058  -0.959  -1.021  1.00  0.00           H  
HETATM   96  H28 UNL     1      -6.143   1.247  -0.974  1.00  0.00           H  
HETATM   97  H29 UNL     1      -7.549   1.869   0.046  1.00  0.00           H  
HETATM   98  H30 UNL     1      -5.539  -0.354   0.873  1.00  0.00           H  
HETATM   99  H31 UNL     1      -6.891   0.243   1.860  1.00  0.00           H  
HETATM  100  H32 UNL     1      -4.985   1.195   2.699  1.00  0.00           H  
HETATM  101  H33 UNL     1      -5.892   2.502   1.970  1.00  0.00           H  
HETATM  102  H34 UNL     1      -3.570   2.397   3.852  1.00  0.00           H  
HETATM  103  H35 UNL     1      -1.826   2.792   3.887  1.00  0.00           H  
HETATM  104  H36 UNL     1      -2.259   0.390   4.471  1.00  0.00           H  
HETATM  105  H37 UNL     1      -2.984   0.134   2.856  1.00  0.00           H  
HETATM  106  H38 UNL     1      -0.339   1.185   2.453  1.00  0.00           H  
HETATM  107  H39 UNL     1       1.582  -0.983   2.746  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.839  -0.646   1.168  1.00  0.00           H  
HETATM  109  H41 UNL     1      -0.110  -2.833   0.984  1.00  0.00           H  
HETATM  110  H42 UNL     1       0.364  -3.264   2.690  1.00  0.00           H  
HETATM  111  H43 UNL     1       2.366  -3.992   1.728  1.00  0.00           H  
HETATM  112  H44 UNL     1       3.873  -3.268  -1.500  1.00  0.00           H  
HETATM  113  H45 UNL     1       3.662  -5.203  -0.584  1.00  0.00           H  
HETATM  114  H46 UNL     1       4.859  -3.716   1.973  1.00  0.00           H  
HETATM  115  H47 UNL     1       5.735  -2.180   2.193  1.00  0.00           H  
HETATM  116  H48 UNL     1       3.906  -2.140   2.183  1.00  0.00           H  
HETATM  117  H49 UNL     1       6.939  -3.129   0.705  1.00  0.00           H  
HETATM  118  H50 UNL     1       5.951  -4.254  -0.246  1.00  0.00           H  
HETATM  119  H51 UNL     1       6.578  -2.813  -1.091  1.00  0.00           H  
HETATM  120  H52 UNL     1       5.664  -0.514   0.666  1.00  0.00           H  
HETATM  121  H53 UNL     1       3.948  -0.589   0.255  1.00  0.00           H  
HETATM  122  H54 UNL     1       3.663   2.281  -2.509  1.00  0.00           H  
HETATM  123  H55 UNL     1       7.854   0.505   0.784  1.00  0.00           H  
HETATM  124  H56 UNL     1       9.553   0.546  -1.199  1.00  0.00           H  
HETATM  125  H57 UNL     1       9.071   1.538  -2.587  1.00  0.00           H  
HETATM  126  H58 UNL     1      11.283   2.745  -2.449  1.00  0.00           H  
HETATM  127  H59 UNL     1      13.772   1.638  -1.635  1.00  0.00           H  
HETATM  128  H60 UNL     1      12.108  -0.790   0.947  1.00  0.00           H  
HETATM  129  H61 UNL     1      16.920  -1.140   3.972  1.00  0.00           H  
HETATM  130  H62 UNL     1      15.822   0.057   4.709  1.00  0.00           H  
HETATM  131  H63 UNL     1      17.699   2.590   0.636  1.00  0.00           H  
HETATM  132  H64 UNL     1      11.989  -0.817  -1.298  1.00  0.00           H  
HETATM  133  H65 UNL     1      13.517  -1.672  -2.732  1.00  0.00           H  
HETATM  134  H66 UNL     1      10.802  -0.063  -3.139  1.00  0.00           H  
HETATM  135  H67 UNL     1       9.545   0.146  -5.293  1.00  0.00           H  
HETATM  136  H68 UNL     1      13.232  -0.315  -6.948  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  102  103
CONECT   23   24  104  105
CONECT   24   25  106
CONECT   25   26   26   27
CONECT   27   28  107  108
CONECT   28   29  109  110
CONECT   29   30  111
CONECT   30   31   31   32
CONECT   32   33   34  112
CONECT   33  113
CONECT   34   35   36   37
CONECT   35  114  115  116
CONECT   36  117  118  119
CONECT   37   38  120  121
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  122
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  123
CONECT   46   47
CONECT   47   48  124  125
CONECT   48   49   63  126
CONECT   49   50
CONECT   50   51   61  127
CONECT   51   52   60
CONECT   52   53   53  128
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  129  130
CONECT   57   58   58
CONECT   58   59  131
CONECT   59   60   60
CONECT   61   62   63  132
CONECT   62  133
CONECT   63   64  134
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  135
CONECT   68  136
END
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SMILES for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

CCCCC\C=C/C\C=C/CCCCCCCCC(=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
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INCHI for HMDB0112237 ((10Z,13Z)-Nonadecadienoyl-CoA)

InChI=1S/C40H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h8-9,11-12,27-29,33-35,39,50-51H,4-7,10,13-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b9-8-,12-11-/t29-,33-,34-,35+,39-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(10Z,13Z)-Nonadecadienoyl-coenzyme AHMDB
CoA(19:2(10Z,13Z))HMDB
(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-[(10Z,13Z)-nonadeca-10,13-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
(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-[(10Z,13Z)-nonadeca-10,13-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
(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-[(10Z,13Z)-nonadeca-10,13-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidHMDB
(10Z,13Z)-Nonadecadienoyl-CoASMPDB
Chemical FormulaC40H68N7O17P3S
Average Molecular Weight1044.0
Monoisotopic Molecular Weight1043.360525926
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-[(10Z,13Z)-nonadeca-10,13-dienoylsulfanyl]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-[(10Z,13Z)-nonadeca-10,13-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/CCCCCCCCC(=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/C40H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h8-9,11-12,27-29,33-35,39,50-51H,4-7,10,13-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b9-8-,12-11-/t29-,33-,34-,35+,39-/m1/s1
InChI KeyQKQLDNFEPOJFDE-DVSZPKTKSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.1ALOGPS
logP1.21ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity252.68 m³·mol⁻¹ChemAxon
Polarizability105.5 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+280.40830932474
DeepCCS[M-H]-278.65630932474
DeepCCS[M-2H]-313.45530932474
DeepCCS[M+Na]+288.14130932474
AllCCS[M+H]+299.832859911
AllCCS[M+H-H2O]+300.432859911
AllCCS[M+NH4]+299.332859911
AllCCS[M+Na]+299.132859911
AllCCS[M-H]-307.732859911
AllCCS[M+Na-2H]-313.932859911
AllCCS[M+HCOO]-320.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.3 minutes32390414
Predicted by Siyang on May 30, 202216.3966 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3346.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid122.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid220.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid167.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid678.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid729.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)850.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1293.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid782.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1152.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid482.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate294.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA60.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 10V, Positive-QTOFsplash10-000i-4901120200-54fd02a2ad56b9f90e802019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 20V, Positive-QTOFsplash10-000i-1912140000-a2a9569c24c54f018a882019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-8ba0b9feb79c59d81d892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 10V, Negative-QTOFsplash10-0059-9742431400-755326267e34e52a08242019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 20V, Negative-QTOFsplash10-003r-5920210000-32be59d5c828531941822019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-cfbef67e83cb8acab44a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 10V, Negative-QTOFsplash10-0006-9000000000-e7aeb8e35978db7b61282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 20V, Negative-QTOFsplash10-002f-9010201300-3b7499c73833e3ed01112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 40V, Negative-QTOFsplash10-004r-9002400304-8565567fa1f82581c5c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 10V, Positive-QTOFsplash10-0006-9000000000-929e1ab9f0ff1693a3a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 20V, Positive-QTOFsplash10-000i-8900100317-c62090f93c89acbceded2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (10Z,13Z)-Nonadecadienoyl-CoA 40V, Positive-QTOFsplash10-000i-0100690000-7ac661f565f33d96d2f82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74875703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131819679
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available