NP-MRD: Showing NP-Card for 8-Methyl-6-nonenoyl-CoA (NP0083846)

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Record Information

Version

2.0

Created at

2022-04-29 04:45:42 UTC

Updated at

2022-04-29 04:45:43 UTC

NP-MRD ID

NP0083846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Methyl-6-nonenoyl-CoA

Description

(2S)-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-{4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}butanimidic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. 8-Methyl-6-nonenoyl-CoA is found in Capsicum annuum . Based on a literature review very few articles have been published on (2S)-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-{4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206452D          

 60 62  0  0  1  0            999 V2000
   -2.4968   -7.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -8.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3543   -8.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7412   -8.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -8.4627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -9.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -7.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -8.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -9.5803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5536   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -9.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -9.9928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899  -10.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -9.9928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -9.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -8.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602  -10.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -9.1678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1622   -8.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912   -9.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201   -9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490   -9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635   -9.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8780   -9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3069   -9.1678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7359   -9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1648   -9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793   -9.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793  -10.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5937  -10.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5937  -11.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082  -10.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214  -10.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346  -10.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767  -10.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -9.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168  -10.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -9.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629  -10.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -9.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -9.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0231   -8.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -9.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -9.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -8.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -9.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -8.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -8.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -7.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600   -7.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  2  0  0  0  0
 26 42  2  0  0  0  0
 22 43  2  0  0  0  0
 14 44  1  0  0  0  0
 14 45  2  0  0  0  0
 12 46  1  0  0  0  0
 12 47  2  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
  -15.5492    0.0800   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2184   -0.6040   -1.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2823   -2.0577   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2248    0.0843   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4397   -0.6161    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4746    0.2527    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1142   -0.2518    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0359    0.5340    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9824    1.9790    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8982    2.6896    1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180    2.5665    0.0968 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    1.4943   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    0.0908   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349   -0.2834    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -0.3990   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.5917   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.5653   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -2.6939   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.7161   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.5628    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.2996   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.3298   -1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.9095    0.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2933    0.9505    1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.3092    0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4907    2.7157    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    1.6077   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.5017    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -0.7594    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.4625    1.2651 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.4533   -0.4865    2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -2.8464    2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.8197    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -0.5536    0.0452 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.9847    0.3765    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.4077   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -0.8522    0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -0.0152   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    0.7303    0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4167    0.0165    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    0.6829    1.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6219   -0.1809    0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5148    0.0690   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2018   -1.0151   -0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   -2.0125    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0334   -3.3726    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0393   -3.8252   -0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3738   -4.1530    0.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3911   -3.6488    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -2.3319    1.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177   -1.4966    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    2.0157    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0956    2.9161    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    1.8622   -0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.0417   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    3.7390   -1.8168 P   0  0  1  0  0  5  0  0  0  0  0  0
    9.0252    5.0944   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136    2.8050   -3.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768    4.1228   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9291   -0.2842    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3262    1.1862   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2800   -0.0417   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9541   -0.4799   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3688   -2.2485    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1939   -2.5014   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4039   -2.5820   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0681    1.1495   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4597   -1.6564    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6194    1.3013    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6342   -0.0178    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9708   -0.2692   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8104   -3.6744   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -2.7642   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0942   -1.6369    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.7624   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.3851    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    2.5396    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    3.1673    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    3.2821    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    2.2624   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    2.1446   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.6842   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.0974    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.4450    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49106  1  0
 47104  1  0
 47105  1  0
M  END


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  3  9  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)CNCCSC(=O)CCC\C=C\C(C)C)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-19(2)8-6-5-7-9-22(40)59-13-12-33-14-20(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-21-25(54-56(44,45)46)24(41)30(53-21)38-18-37-23-27(32)35-17-36-28(23)38/h6,8,17-19,21,24-26,30,33,41-42H,5,7,9-16H2,1-4H3,(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b8-6+/t21-,24-,25-,26-,30-/m1/s1

> <INCHI_KEY>
VIGAGMFTGPEBFQ-CDDTYWHGSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.77

> <EXACT_MASS>
919.23532541

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.21084931947276

> <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[(3S)-3-hydroxy-2,2-dimethyl-3-({4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-3.754648337958006

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9001198414827538

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787002361004

> <JCHEM_PKA_STRONGEST_BASIC>
7.558731476097657

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
210.4716000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3S)-3-hydroxy-2,2-dimethyl-3-({4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -4.661 -14.625   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.034 -16.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.528 -16.352   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.384 -15.321   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.081 -15.797   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -0.395 -17.262   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.557 -14.332   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.546 -16.273   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.367 -17.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.033 -18.653   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.300 -17.883   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       1.634 -18.653   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       2.968 -19.423   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       4.301 -18.653   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       5.635 -17.883   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.969 -18.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.302 -17.883   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.532 -16.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.072 -19.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.636 -17.113   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.636 -15.573   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.970 -17.883   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.303 -17.113   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.637 -17.883   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.971 -17.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.305 -17.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.638 -17.113   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      18.972 -17.883   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      20.306 -17.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.639 -17.883   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      22.973 -17.113   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      24.307 -17.883   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.640 -17.113   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.974 -17.883   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.308 -17.113   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.641 -17.883   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.641 -19.423   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.975 -20.193   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.975 -21.733   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.309 -19.423   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.307 -19.423   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.305 -19.423   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.970 -19.423   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.531 -17.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.071 -19.987   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.404 -17.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.864 -19.987   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.774 -18.510   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.804 -17.365   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -5.643 -16.074   0.000  0.00  0.00           H+0
HETATM   51  N   UNK     0      -6.336 -17.526   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.106 -18.860   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -8.612 -18.540   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -7.366 -16.382   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.773 -17.008   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.019 -16.103   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0     -11.426 -16.729   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      -9.858 -14.571   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.451 -13.945   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      -7.205 -14.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    3   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   44   45                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32                                                            
CONECT   42   26                                                            
CONECT   43   22                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48    9   49                                                       
CONECT   49   48    2   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   51   55   60                                                  
CONECT   55   54   53   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   54                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
(2S)-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-{4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}butanimidate	Generator
(2S)-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-{4-[(2-{[(5E)-7-methyloct-5-enoyl]sulphanyl}ethyl)amino]-3-oxobutyl}butanimidate	Generator
(2S)-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-{4-[(2-{[(5E)-7-methyloct-5-enoyl]sulphanyl}ethyl)amino]-3-oxobutyl}butanimidic acid	Generator

Chemical Formula

C₃₁H₅₂N₇O₁₇P₃S

Average Mass

919.7700 Da

Monoisotopic Mass

919.23533 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-({4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}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((3S)-3-hydroxy-2,2-dimethyl-3-({4-[(2-{[(5E)-7-methyloct-5-enoyl]sulfanyl}ethyl)amino]-3-oxobutyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)CNCCSC(=O)CCC\C=C\C(C)C)[C@@H](OP(O)(O)=O)[C@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C31H52N7O17P3S/c1-19(2)8-6-5-7-9-22(40)59-13-12-33-14-20(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-21-25(54-56(44,45)46)24(41)30(53-21)38-18-37-23-27(32)35-17-36-28(23)38/h6,8,17-19,21,24-26,30,33,41-42H,5,7,9-16H2,1-4H3,(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b8-6+/t21-,24-,25-,26-,30-/m1/s1

InChI Key

VIGAGMFTGPEBFQ-CDDTYWHGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.59	ALOGPS
logP	-3.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	210.47 m³·mol⁻¹	ChemAxon
Polarizability	85.21 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052782

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

163184257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Methyl-6-nonenoyl-CoA (NP0083846)

MOL for NP0083846 (8-Methyl-6-nonenoyl-CoA)

3D MOL for NP0083846 (8-Methyl-6-nonenoyl-CoA)

3D SDF for NP0083846 (8-Methyl-6-nonenoyl-CoA)

3D-SDF for NP0083846 (8-Methyl-6-nonenoyl-CoA)

PDB for NP0083846 (8-Methyl-6-nonenoyl-CoA)

3D PDB for NP0083846 (8-Methyl-6-nonenoyl-CoA)

SMILES for NP0083846 (8-Methyl-6-nonenoyl-CoA)

INCHI for NP0083846 (8-Methyl-6-nonenoyl-CoA)

Structure for NP0083846 (8-Methyl-6-nonenoyl-CoA)

3D Structure for NP0083846 (8-Methyl-6-nonenoyl-CoA)