Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:35:41 UTC

Update Date

2022-03-07 03:17:50 UTC

HMDB ID

HMDB0062230

Secondary Accession Numbers

HMDB62230

Metabolite Identification

Common Name

(2E)-Pentenoyl-CoA

Description

AC1NE0SX belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. AC1NE0SX is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1652305171818442D          

 54 56  0  0  0  0            999 V2000
   12.4984   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -4.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3563   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0707   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2141   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9286   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6431   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8970   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2470   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.0974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6115   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9615   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5010    0.1401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0885    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9299    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0161    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8231    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1587    3.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7462    4.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2982    4.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0519    4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8056    4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918    5.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4730    4.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6331    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2356    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6836    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551    0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2420    0.0956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6900    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7941   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6289   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 47 32  1  0  0  0  0
 44 35  1  0  0  0  0
 44 38  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 53 49  1  0  0  0  0
 54 49  1  0  0  0  0
M  END

HMDB0062230
     RDKit          3D
(2E)-Pentenoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.6015    1.5016    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519    1.8601   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5782    1.7472   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    2.7991   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462    2.8897   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188    4.0915   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7084   -2.6957 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.1472   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751    0.2669   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    0.8320   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    1.0908    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    0.8472    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.6686    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.7369    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.5453    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -1.2226    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.5149   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.8517    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.4181    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -1.8962    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.0945    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -3.2286    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.4709    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.3264   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.8497   -0.9349 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1857   -1.7485   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.7298   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.8518    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.9542    0.6040 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5696   -2.7537    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -3.0403   -0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -1.1776    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -2.0684    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -1.3680    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6950   -0.4333    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3745    0.6361    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5566    0.9790    1.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    0.8034    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    1.2272    3.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5731    1.6794    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8283    2.2201    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7435    2.4006    3.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1760    2.5850    0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3347    2.4285   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1084    1.9018   -0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5245    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    0.3219   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    1.4033   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -0.7077   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -0.2120   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.7728   -3.1374 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3745    0.1654   -3.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694   -1.1907   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -2.2077   -2.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276    1.0287    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517    0.7866    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805    2.4450    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2461    2.8898   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797    1.1116   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    0.8052   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274    3.7520   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -0.5054   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -0.4762   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555    0.8918    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -0.7586    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    0.8293    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    2.6272    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.9006   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.6068    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.2888    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.6801   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8552   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.0648   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -2.2200    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -3.0916    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -1.3465    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.1220   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.8602    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.7882    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.4935    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.2010    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.3787   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -3.9037   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -2.8080   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -2.6406    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299   -2.1716    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436    1.5665    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192    0.3710    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196    3.3363    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1987    1.5733    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7135    2.7562   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944   -0.1489   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766    1.2381   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   -1.4337   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436   -0.5529   -4.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -2.3136   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 53 95  1  0
 54 96  1  0
M  END


  Mrv1652305171818442D          

 54 56  0  0  0  0            999 V2000
   12.4984   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6418   -4.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3563   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0707   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7852   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2141   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9286   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6431   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8970   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2470   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0720   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -1.0974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6115   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9615   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7865   -0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5010    0.1401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0885    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9299    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0161    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8231    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1587    3.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7462    4.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2982    4.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0519    4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8056    4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918    5.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4730    4.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6331    3.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2356    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6836    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551    0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2420    0.0956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6900    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7941   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6289   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 47 32  1  0  0  0  0
 44 35  1  0  0  0  0
 44 38  1  0  0  0  0
 51 11  1  0  0  0  0
 52 15  1  0  0  0  0
 53 49  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062230

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)

> <INCHI_KEY>
GJSFKOVNQYGUGN-UHFFFAOYSA-N

> <FORMULA>
C26H42N7O17P3S

> <MOLECULAR_WEIGHT>
849.64

> <EXACT_MASS>
849.157075088

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.29200806841237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[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-(pent-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-3.7990262534308488

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862315929477607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191369481426567

> <JCHEM_PKA_STRONGEST_BASIC>
6.438865308108555

> <JCHEM_POLAR_SURFACE_AREA>
370.6100000000001

> <JCHEM_REFRACTIVITY>
188.17360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062230
     RDKit          3D
(2E)-Pentenoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.6015    1.5016    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519    1.8601   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5782    1.7472   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    2.7991   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462    2.8897   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188    4.0915   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7084   -2.6957 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.1472   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751    0.2669   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    0.8320   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    1.0908    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    0.8472    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.6686    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.7369    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.5453    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -1.2226    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.5149   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.8517    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.4181    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -1.8962    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.0945    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -3.2286    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.4709    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.3264   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.8497   -0.9349 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1857   -1.7485   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.7298   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.8518    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.9542    0.6040 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5696   -2.7537    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -3.0403   -0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -1.1776    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -2.0684    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -1.3680    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6950   -0.4333    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3745    0.6361    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5566    0.9790    1.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    0.8034    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    1.2272    3.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5731    1.6794    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8283    2.2201    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7435    2.4006    3.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1760    2.5850    0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3347    2.4285   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1084    1.9018   -0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5245    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    0.3219   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    1.4033   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -0.7077   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -0.2120   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.7728   -3.1374 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3745    0.1654   -3.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694   -1.1907   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -2.2077   -2.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276    1.0287    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517    0.7866    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805    2.4450    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2461    2.8898   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797    1.1116   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    0.8052   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274    3.7520   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -0.5054   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -0.4762   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555    0.8918    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -0.7586    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    0.8293    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    2.6272    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.9006   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.6068    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.2888    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.6801   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8552   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.0648   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -2.2200    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -3.0916    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -1.3465    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.1220   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.8602    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.7882    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.4935    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.2010    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.3787   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -3.9037   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -2.8080   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -2.6406    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299   -2.1716    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436    1.5665    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192    0.3710    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196    3.3363    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1987    1.5733    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7135    2.7562   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944   -0.1489   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766    1.2381   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   -1.4337   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436   -0.5529   -4.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -2.3136   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 53 95  1  0
 54 96  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      23.330  -7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.997  -8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.663  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.664  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.998  -7.438   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.998  -5.898   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      27.331  -8.208   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      28.665  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.999  -8.208   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      31.332  -7.438   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      32.666  -8.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.000  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.333  -8.208   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.667  -7.438   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      38.001  -8.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.334  -7.438   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      40.668  -8.208   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      39.334  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.874  -5.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.794  -5.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.334  -4.358   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.668  -3.588   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      40.668  -2.048   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      42.208  -2.048   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.128  -2.048   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      40.668  -0.508   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      42.002   0.262   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      42.772  -1.072   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      41.232   1.595   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      43.335   1.032   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      43.335   2.572   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.669   3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      44.830   4.873   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      46.336   5.193   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      46.963   6.600   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      46.193   7.934   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      47.223   9.078   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      48.630   8.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.037   9.078   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      50.198  10.610   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      51.283   8.173   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      51.122   6.642   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      49.715   6.015   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      48.469   6.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.106   3.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      48.638   3.699   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      46.076   2.715   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      46.396   1.209   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      45.252   0.178   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      44.221   1.323   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      32.666  -9.748   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      38.001  -9.748   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      46.282  -0.966   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      44.107  -0.852   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   35   38                                                  
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   32                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53   54                                             
CONECT   50   49                                                            
CONECT   51   11                                                            
CONECT   52   15                                                            
CONECT   53   49                                                            
CONECT   54   49                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0062230
HETATM    1  C1  UNL     1      13.602   1.502   1.381  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.852   1.860  -0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.578   1.747  -0.876  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.126   2.799  -1.479  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.946   2.890  -2.286  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.719   4.091  -2.812  1.00  0.00           O  
HETATM    7  S1  UNL     1       9.756   1.708  -2.696  1.00  0.00           S  
HETATM    8  C6  UNL     1       9.757   0.147  -1.877  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.375   0.267  -0.397  1.00  0.00           C  
HETATM   10  N1  UNL     1       8.016   0.832  -0.384  1.00  0.00           N  
HETATM   11  C8  UNL     1       7.479   1.091   0.734  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.157   0.847   1.919  1.00  0.00           O  
HETATM   13  C9  UNL     1       6.088   1.669   0.756  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.152   0.737   1.507  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.057  -0.545   0.939  1.00  0.00           N  
HETATM   16  C11 UNL     1       4.141  -1.223   0.439  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.512  -2.515  -0.025  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.725  -0.852   0.270  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.400   0.418   0.708  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.794  -1.896   0.854  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.025  -2.094   2.336  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.995  -3.229   0.171  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.355  -1.471   0.672  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.088  -1.326  -0.695  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.525  -0.850  -0.935  1.00  0.00           P  
HETATM   26  O6  UNL     1      -2.186  -1.749  -1.946  1.00  0.00           O  
HETATM   27  O7  UNL     1      -1.488   0.730  -1.559  1.00  0.00           O  
HETATM   28  O8  UNL     1      -2.304  -0.852   0.551  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.574  -1.954   0.604  1.00  0.00           P  
HETATM   30  O9  UNL     1      -3.570  -2.754   1.887  1.00  0.00           O  
HETATM   31  O10 UNL     1      -3.380  -3.040  -0.677  1.00  0.00           O  
HETATM   32  O11 UNL     1      -5.050  -1.178   0.414  1.00  0.00           O  
HETATM   33  C17 UNL     1      -6.121  -2.068   0.457  1.00  0.00           C  
HETATM   34  C18 UNL     1      -7.445  -1.368   0.291  1.00  0.00           C  
HETATM   35  O12 UNL     1      -7.695  -0.433   1.257  1.00  0.00           O  
HETATM   36  C19 UNL     1      -8.374   0.636   0.725  1.00  0.00           C  
HETATM   37  N3  UNL     1      -9.557   0.979   1.493  1.00  0.00           N  
HETATM   38  C20 UNL     1      -9.710   0.803   2.831  1.00  0.00           C  
HETATM   39  N4  UNL     1     -10.926   1.227   3.224  1.00  0.00           N  
HETATM   40  C21 UNL     1     -11.573   1.679   2.156  1.00  0.00           C  
HETATM   41  C22 UNL     1     -12.828   2.220   1.982  1.00  0.00           C  
HETATM   42  N5  UNL     1     -13.744   2.401   3.058  1.00  0.00           N  
HETATM   43  N6  UNL     1     -13.176   2.585   0.725  1.00  0.00           N  
HETATM   44  C23 UNL     1     -12.335   2.428  -0.316  1.00  0.00           C  
HETATM   45  N7  UNL     1     -11.108   1.902  -0.155  1.00  0.00           N  
HETATM   46  C24 UNL     1     -10.721   1.524   1.081  1.00  0.00           C  
HETATM   47  C25 UNL     1      -8.685   0.322  -0.716  1.00  0.00           C  
HETATM   48  O13 UNL     1      -8.696   1.403  -1.548  1.00  0.00           O  
HETATM   49  C26 UNL     1      -7.632  -0.708  -1.025  1.00  0.00           C  
HETATM   50  O14 UNL     1      -6.508  -0.212  -1.617  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.162  -0.773  -3.137  1.00  0.00           P  
HETATM   52  O15 UNL     1      -5.375   0.165  -3.988  1.00  0.00           O  
HETATM   53  O16 UNL     1      -7.569  -1.191  -4.013  1.00  0.00           O  
HETATM   54  O17 UNL     1      -5.275  -2.208  -2.981  1.00  0.00           O  
HETATM   55  H1  UNL     1      14.528   1.029   1.786  1.00  0.00           H  
HETATM   56  H2  UNL     1      12.752   0.787   1.508  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.380   2.445   1.921  1.00  0.00           H  
HETATM   58  H4  UNL     1      14.246   2.890  -0.114  1.00  0.00           H  
HETATM   59  H5  UNL     1      14.580   1.112  -0.467  1.00  0.00           H  
HETATM   60  H6  UNL     1      12.129   0.805  -0.913  1.00  0.00           H  
HETATM   61  H7  UNL     1      12.727   3.752  -1.356  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.888  -0.505  -2.285  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.660  -0.476  -1.971  1.00  0.00           H  
HETATM   64  H10 UNL     1      10.055   0.892   0.183  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.312  -0.759   0.010  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.657   0.829   2.791  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.170   2.627   1.309  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.768   1.901  -0.257  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.653   0.607   2.520  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.240   1.289   1.719  1.00  0.00           H  
HETATM   71  H17 UNL     1       4.608  -2.680  -1.031  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.494  -0.855  -0.837  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.585   1.065  -0.003  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.109  -2.220   2.549  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.569  -3.092   2.594  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.535  -1.347   2.961  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.247  -3.122  -0.914  1.00  0.00           H  
HETATM   78  H24 UNL     1       2.743  -3.860   0.712  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.022  -3.788   0.290  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.171  -0.494   1.175  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.349  -2.201   1.100  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.727   1.379  -0.832  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.755  -3.904  -0.415  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.946  -2.808  -0.351  1.00  0.00           H  
HETATM   85  H31 UNL     1      -6.134  -2.641   1.411  1.00  0.00           H  
HETATM   86  H32 UNL     1      -8.230  -2.172   0.394  1.00  0.00           H  
HETATM   87  H33 UNL     1      -7.744   1.566   0.717  1.00  0.00           H  
HETATM   88  H34 UNL     1      -8.919   0.371   3.457  1.00  0.00           H  
HETATM   89  H35 UNL     1     -14.020   3.336   3.430  1.00  0.00           H  
HETATM   90  H36 UNL     1     -14.199   1.573   3.543  1.00  0.00           H  
HETATM   91  H37 UNL     1     -12.714   2.756  -1.293  1.00  0.00           H  
HETATM   92  H38 UNL     1      -9.694  -0.149  -0.733  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.377   1.238  -2.275  1.00  0.00           H  
HETATM   94  H40 UNL     1      -8.094  -1.434  -1.729  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.744  -0.553  -4.733  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.586  -2.314  -3.659  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4    4   60
CONECT    4    5   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   22   23
CONECT   21   74   75   76
CONECT   22   77   78   79
CONECT   23   24   80   81
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   82
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   83
CONECT   32   33
CONECT   33   34   84   85
CONECT   34   35   49   86
CONECT   35   36
CONECT   36   37   47   87
CONECT   37   38   46
CONECT   38   39   39   88
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   89   90
CONECT   43   44   44
CONECT   44   45   91
CONECT   45   46   46
CONECT   47   48   49   92
CONECT   48   93
CONECT   49   50   94
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   95
CONECT   54   96
END

HMDB0062230
     RDKit          3D
(2E)-Pentenoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.6015    1.5016    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519    1.8601   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5782    1.7472   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    2.7991   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462    2.8897   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188    4.0915   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.7084   -2.6957 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.1472   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751    0.2669   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    0.8320   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    1.0908    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    0.8472    1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.6686    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.7369    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.5453    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -1.2226    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.5149   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.8517    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.4181    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -1.8962    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.0945    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -3.2286    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.4709    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.3264   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.8497   -0.9349 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1857   -1.7485   -1.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.7298   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.8518    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.9542    0.6040 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5696   -2.7537    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -3.0403   -0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505   -1.1776    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -2.0684    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -1.3680    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6950   -0.4333    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3745    0.6361    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5566    0.9790    1.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    0.8034    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9263    1.2272    3.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5731    1.6794    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8283    2.2201    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7435    2.4006    3.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1760    2.5850    0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3347    2.4285   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1084    1.9018   -0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    1.5245    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    0.3219   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    1.4033   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -0.7077   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -0.2120   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.7728   -3.1374 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3745    0.1654   -3.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694   -1.1907   -4.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -2.2077   -2.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276    1.0287    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517    0.7866    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805    2.4450    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2461    2.8898   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797    1.1116   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    0.8052   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274    3.7520   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -0.5054   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -0.4762   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555    0.8918    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -0.7586    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    0.8293    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    2.6272    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.9006   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.6068    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    1.2888    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.6801   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8552   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.0648   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -2.2200    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -3.0916    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -1.3465    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.1220   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.8602    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.7882    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.4935    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.2010    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.3787   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -3.9037   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -2.8080   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -2.6406    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299   -2.1716    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436    1.5665    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192    0.3710    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196    3.3363    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1987    1.5733    3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7135    2.7562   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944   -0.1489   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3766    1.2381   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   -1.4337   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436   -0.5529   -4.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -2.3136   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 53 95  1  0
 54 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2E)-Pent-2-enoyl-CoA(4-)	HMDB
(2E)-Pent-2-enoyl-coenzyme A(4-)	HMDB
(2E)-Pentenoyl-coenzyme A(4-)	HMDB

Chemical Formula

C₂₆H₄₂N₇O₁₇P₃S

Average Molecular Weight

849.64

Monoisotopic Molecular Weight

849.157075088

IUPAC Name

4-({[({[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-(pent-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)

InChI Key

GJSFKOVNQYGUGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.22 g/l	ALOGPS
LogP	0.40	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.2	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	188.17 m³·mol⁻¹	ChemAxon
Polarizability	77.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.996	30932474
DeepCCS	[M+Na]+	201.512	30932474
AllCCS	[M+H]+	259.1	32859911
AllCCS	[M+H-H2O]+	259.5	32859911
AllCCS	[M+NH4]+	258.7	32859911
AllCCS	[M+Na]+	258.5	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.5	32859911
AllCCS	[M+HCOO]-	262.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E)-Pentenoyl-CoA	CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	5878.7	Standard polar	33892256
(2E)-Pentenoyl-CoA	CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4562.0	Standard non polar	33892256
(2E)-Pentenoyl-CoA	CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6381.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 10V, Positive-QTOF	splash10-000i-1931000110-5fc15762c2aa2d194120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 20V, Positive-QTOF	splash10-052r-1911000000-a517bec93b181f7bc286	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 40V, Positive-QTOF	splash10-000i-1910000000-0b2f49e2c6b143e6c7f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 10V, Negative-QTOF	splash10-001i-7920142560-9eabfaa4339f70668a94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 20V, Negative-QTOF	splash10-001i-6910020000-2fd81bf661f43b78a6d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-c28d2953ab415fde5f22	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 10V, Negative-QTOF	splash10-0002-0000000090-eb3219c2aa14c6f688e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 20V, Negative-QTOF	splash10-00o1-9100104640-ffb28d5829b96ff263a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 40V, Negative-QTOF	splash10-00vs-9104606810-3a413a86c17d831da719	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 10V, Positive-QTOF	splash10-0udi-0300000090-c7cabab6b4f00dc690fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 20V, Positive-QTOF	splash10-066r-3601104590-d5ff309438af77d994f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Pentenoyl-CoA 40V, Positive-QTOF	splash10-0006-1139000000-00d71a3e6f2739e9b587	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4634721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

M00063

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2E)-Pentenoyl-CoA (HMDB0062230)

MOL for HMDB0062230 ((2E)-Pentenoyl-CoA)

3D MOL for HMDB0062230 ((2E)-Pentenoyl-CoA)

3D SDF for HMDB0062230 ((2E)-Pentenoyl-CoA)

3D-SDF for HMDB0062230 ((2E)-Pentenoyl-CoA)

PDB for HMDB0062230 ((2E)-Pentenoyl-CoA)

3D PDB for HMDB0062230 ((2E)-Pentenoyl-CoA)

SMILES for HMDB0062230 ((2E)-Pentenoyl-CoA)

INCHI for HMDB0062230 ((2E)-Pentenoyl-CoA)

Structure for HMDB0062230 ((2E)-Pentenoyl-CoA)

3D Structure for HMDB0062230 ((2E)-Pentenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra