NP-MRD: Showing NP-Card for 2,6-Dimethylheptanoyl-CoA (NP0087473)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:38 UTC

Updated at

2022-05-11 16:50:38 UTC

NP-MRD ID

NP0087473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-Dimethylheptanoyl-CoA

Description

2,6-Dimethylheptanoyl-CoA belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. 2,6-Dimethylheptanoyl-CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921262D          

 64 66  0  0  1  0            999 V2000
   -1.0546   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   17.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   17.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   24.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   20.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   27.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   18.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2348   24.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8046   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   27.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   25.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9885   24.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3770   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1105   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706   26.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280   25.9746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2322   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9380   26.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031   28.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4636   26.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   17.9701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3610   25.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   18.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   17.9701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2322   20.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   23.9011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0990   22.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9338   22.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   22.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934   24.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   23.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   21.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211   25.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600   23.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469   23.2880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8059   23.3326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   18.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   18.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2780   24.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362   24.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8170   25.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   19.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   26.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  1  0  0  0
 18  8  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 18  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 27  2  0  0  0  0
 34 15  2  0  0  0  0
 34 25  1  0  0  0  0
 35 15  1  0  0  0  0
 35 26  2  0  0  0  0
 36 16  2  0  0  0  0
 36 21  1  0  0  0  0
 37 16  1  0  0  0  0
 37 26  1  0  0  0  0
 28 37  1  1  0  0  0
 38 20  1  0  0  0  0
 22 39  1  1  0  0  0
 40 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  2  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 19  1  0  0  0  0
 52 28  1  0  0  0  0
 23 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 12  1  0  0  0  0
 58 29  1  0  0  0  0
 18 59  1  6  0  0  0
 19 60  1  6  0  0  0
 22 61  1  6  0  0  0
 23 62  1  6  0  0  0
 63 24  1  0  0  0  0
 28 64  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   10.8473   -3.9128   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -2.8323   -0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3759   -3.4030    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3505   -1.6397   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722   -0.6243    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9784    0.5782    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8830    1.2544   -0.9696 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2865    1.6721   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354    2.4807   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057    2.6978   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4402    3.5594    0.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    4.9310    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.4705    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    3.5906    0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    3.8090   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    4.9156    0.2194 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6344    2.9019   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.2689   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.4933    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.9782    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.2495    2.2150 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1748    1.0614    0.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7626    1.8465   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.3117    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8278   -1.1658    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.9638   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.0976    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.3273    0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -1.2867    0.0739 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.5058   -1.4974   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -2.5708    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.1305    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.9998   -0.5148 P   0  0  1  0  0  5  0  0  0  0  0  0
   -5.0748    2.3526    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.3206   -1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556    0.2765   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -0.2389    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466   -0.8621   -0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9569   -1.4153    0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -1.3497   -0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2592   -1.6122    0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3094   -1.2962    2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4505   -1.7454    2.7690 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1683   -2.3707    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3988   -2.9985    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1881   -3.1018    3.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8572   -3.5366    0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1256   -3.4562   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9265   -2.8414   -0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4069   -2.2767    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920    0.1026   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3140    0.8841    0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9464    0.1919   -1.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3945    1.4454   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2020    2.0113   -2.7453 P   0  0  2  0  0  5  0  0  0  0  0  0
   -7.2129    3.1508   -2.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6841    2.5711   -3.3107 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.7238    0.7130   -3.7157 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.5540   -3.9866   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7868   -4.8773   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152   -3.6637   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   -2.4676   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880   -3.4187    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0325   -2.7308    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806   -4.4370    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -1.9775   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592   -1.2878   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978   -0.2744    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   -1.0856    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914    1.3189    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436    0.2610    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    0.5805   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2547    2.3936   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    2.1398   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    0.8159   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    5.4381   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307    5.7051    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    5.3497    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    3.8689    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    2.1124   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.5127   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    3.1115   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    1.6317   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.4619    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.2576   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -1.9876    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.6527    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.5859    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -2.0356   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.7331   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.5268   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.5647   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.3442    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -3.0633    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.7299   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    0.5765    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550   -0.9668    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8330   -1.6792   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920   -2.0024   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5019   -0.7506    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0503   -2.5358    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9175   -3.7325    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5669   -3.9164   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1255    0.3215   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3491    1.8493    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1299   -0.1436   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 24 27  1  0
 27 28  1  0
 29 28  1  6
 29 31  1  0
 29 30  2  0
 29 32  1  0
 33 32  1  1
 33 35  1  0
 33 34  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 57  1  6
 55 58  1  0
 55 56  2  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  7 72  1  6
  8 73  1  0
  8 74  1  0
  8 75  1  0
  6 70  1  0
  6 71  1  0
  5 68  1  0
  5 69  1  0
  4 66  1  0
  4 67  1  0
  2 62  1  6
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 22 84  1  1
 23 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 31 94  1  0
 35 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  6
 40 99  1  6
 42100  1  0
 46101  1  0
 46102  1  0
 48103  1  0
 51104  1  6
 52105  1  0
 53106  1  6
M  CHG  4  16  -1  21  -1  57  -1  58  -1
M  END


  Mrv1652305221921262D          

 64 66  0  0  1  0            999 V2000
   -1.0546   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   17.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   17.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   24.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   20.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6917   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   27.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   18.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2348   24.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8046   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   27.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   25.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9885   24.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3770   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1105   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706   26.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   18.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280   25.9746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2322   19.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   20.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1967   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480   19.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9380   26.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031   28.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4636   26.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   17.9701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3610   25.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   18.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   17.9701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2322   20.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   23.9011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0990   22.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9338   22.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   22.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934   24.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664   22.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204   23.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   21.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211   25.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600   23.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469   23.2880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8059   23.3326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0914   22.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   18.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   18.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2780   24.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362   24.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8170   25.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   19.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   26.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  1  0  0  0
 18  8  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 18  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 27  2  0  0  0  0
 34 15  2  0  0  0  0
 34 25  1  0  0  0  0
 35 15  1  0  0  0  0
 35 26  2  0  0  0  0
 36 16  2  0  0  0  0
 36 21  1  0  0  0  0
 37 16  1  0  0  0  0
 37 26  1  0  0  0  0
 28 37  1  1  0  0  0
 38 20  1  0  0  0  0
 22 39  1  1  0  0  0
 40 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  2  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 19  1  0  0  0  0
 52 28  1  0  0  0  0
 23 53  1  6  0  0  0
 55 43  1  0  0  0  0
 55 44  1  0  0  0  0
 55 45  2  0  0  0  0
 55 53  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 50  1  0  0  0  0
 56 54  1  0  0  0  0
 57 48  1  0  0  0  0
 57 49  2  0  0  0  0
 57 51  1  0  0  0  0
 57 54  1  0  0  0  0
 58 12  1  0  0  0  0
 58 29  1  0  0  0  0
 18 59  1  6  0  0  0
 19 60  1  6  0  0  0
 22 61  1  6  0  0  0
 23 62  1  6  0  0  0
 63 24  1  0  0  0  0
 28 64  1  6  0  0  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END
> <DATABASE_ID>
NP0087473

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19+,22-,23-,24?,28+/m0/s1

> <INCHI_KEY>
GPXWBKWDXPBLKS-MKXQCCAMSA-J

> <FORMULA>
C30H48N7O17P3S

> <MOLECULAR_WEIGHT>
903.725

> <EXACT_MASS>
903.204023371

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.82066344307313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-2.3097644933420374

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8866247930845566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191740361636848

> <JCHEM_PKA_STRONGEST_BASIC>
6.41662437762779

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
224.26260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.969  35.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.635  33.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.700  33.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.910  37.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.830  37.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.032  35.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.699  35.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.366  35.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.036  35.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.369  35.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.035  35.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.701  35.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.371  45.864   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.370  38.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.158  49.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.229  51.226   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.635  35.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.700  35.084   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.705  46.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.702  35.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.666  51.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.142  47.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.112  46.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.370  35.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.073  52.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.505  50.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.037  35.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.372  48.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.034  35.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.370  37.394   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      30.234  53.902   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      11.368  35.854   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      16.703  35.854   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      31.319  51.466   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      29.751  49.308   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      27.259  52.371   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      26.999  49.893   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      12.702  33.544   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      28.674  46.991   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.704  35.084   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.037  33.544   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       6.034  37.394   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.257  44.615   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      26.318  42.326   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      24.143  42.440   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      22.808  42.220   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.268  44.888   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.244  41.244   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.164  41.244   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      23.371  44.324   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.704  39.704   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.866  48.166   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.432  44.501   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.704  42.784   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      25.288  43.471   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      22.038  43.554   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      20.704  41.244   0.000  0.00  0.00           P+0
HETATM   58  S   UNK     0       7.367  35.084   0.000  0.00  0.00           S+0
HETATM   59  H   UNK     0       3.366  34.314   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      24.786  45.096   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      27.694  45.714   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      25.792  47.514   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      18.037  36.624   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      27.910  48.566   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   18                                                       
CONECT    9   10   20                                                       
CONECT   10    9   33                                                       
CONECT   11   12   32                                                       
CONECT   12   11   58                                                       
CONECT   13   19   50                                                       
CONECT   14   30   51                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    1    2    7                                                  
CONECT   18    3    8   29   59                                             
CONECT   19   13   23   52   60                                             
CONECT   20    9   32   38                                                  
CONECT   21   25   26   36                                                  
CONECT   22   23   28   39   61                                             
CONECT   23   19   22   53   62                                             
CONECT   24   27   30   40   63                                             
CONECT   25   21   31   34                                                  
CONECT   26   21   35   37                                                  
CONECT   27   24   33   41                                                  
CONECT   28   22   37   52   64                                             
CONECT   29   18   42   58                                                  
CONECT   30    4    5   14   24                                             
CONECT   31   25                                                            
CONECT   32   11   20                                                       
CONECT   33   10   27                                                       
CONECT   34   15   25                                                       
CONECT   35   15   26                                                       
CONECT   36   16   21                                                       
CONECT   37   16   26   28                                                  
CONECT   38   20                                                            
CONECT   39   22                                                            
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   29                                                            
CONECT   43   55                                                            
CONECT   44   55                                                            
CONECT   45   55                                                            
CONECT   46   56                                                            
CONECT   47   56                                                            
CONECT   48   57                                                            
CONECT   49   57                                                            
CONECT   50   13   56                                                       
CONECT   51   14   57                                                       
CONECT   52   19   28                                                       
CONECT   53   23   55                                                       
CONECT   54   56   57                                                       
CONECT   55   43   44   45   53                                             
CONECT   56   46   47   50   54                                             
CONECT   57   48   49   51   54                                             
CONECT   58   12   29                                                       
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   28                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
2,6-DMeH-CoA	MeSH

Chemical Formula

C₃₀H₄₈N₇O₁₇P₃S

Average Mass

903.7250 Da

Monoisotopic Mass

903.20402 Da

IUPAC Name

4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19+,22-,23-,24?,28+/m0/s1

InChI Key

GPXWBKWDXPBLKS-MKXQCCAMSA-J

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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

Diacylglycerophosphoinositol
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Dicarboxylic acid or derivatives
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.54	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	224.26 m³·mol⁻¹	ChemAxon
Polarizability	83.82 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

FDB023863

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

53477808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,6-Dimethylheptanoyl-CoA (NP0087473)

MOL for NP0087473 (2,6-Dimethylheptanoyl-CoA)

3D MOL for NP0087473 (2,6-Dimethylheptanoyl-CoA)

3D SDF for NP0087473 (2,6-Dimethylheptanoyl-CoA)

3D-SDF for NP0087473 (2,6-Dimethylheptanoyl-CoA)

PDB for NP0087473 (2,6-Dimethylheptanoyl-CoA)

3D PDB for NP0087473 (2,6-Dimethylheptanoyl-CoA)

SMILES for NP0087473 (2,6-Dimethylheptanoyl-CoA)

INCHI for NP0087473 (2,6-Dimethylheptanoyl-CoA)

Structure for NP0087473 (2,6-Dimethylheptanoyl-CoA)

3D Structure for NP0087473 (2,6-Dimethylheptanoyl-CoA)