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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:01:36 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060421

Secondary Accession Numbers

HMDB60421

Metabolite Identification

Common Name

7-Methyl-3-oxo-6-octenoyl-CoA

Description

7-Methyl-3-oxo-6-octenoyl-CoA belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Thus, 7-methyl-3-oxo-6-octenoyl-CoA is considered to be a fatty ester lipid molecule. 7-Methyl-3-oxo-6-octenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 05161318012D          

 59 61  0  0  0  0            999 V2000
   -3.7792   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
M  END

HMDB0060421
     RDKit          3D
7-Methyl-3-oxo-6-octenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   16.3815   -0.1183    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9718    0.9413   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9012    2.0419   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7814    0.9050   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -0.1788   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    0.3833    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008   -0.7196    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325   -1.8835    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -0.4163    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    1.0247    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871    1.5905    1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    1.9358    0.2550 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    0.8744   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.0214    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.8340   -0.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.5334   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.4924   -2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.7784   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.5794   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.0934    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.5703    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.1927    2.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.4578    1.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0324    0.1907    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.7972    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -2.4635   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.7239    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.6065    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -2.8234   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.4183   -0.6509 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2893   -3.6408   -0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.4020   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.5188    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.2082   -0.0406 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1421   -0.2976   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    1.1766    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1630    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    0.7220    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    0.7487    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5718    1.6179    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7531    1.4142    0.8575 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8441    1.7320   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.2496   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1979    1.7936   -1.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7080    2.6404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8364    3.4340   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6814    3.4521   -2.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0845    4.1884    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2542    4.1491    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1571    3.3644    1.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8462    2.5858    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7910   -0.0433    1.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8270   -0.2335    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4244   -0.5436    0.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8912   -1.4645    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494   -2.9810    0.9712 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1294   -3.8833    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0777   -3.6543    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -2.8907   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137   -0.0446    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396    0.0662    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665   -1.1390    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4265    2.7322   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8483    1.6797   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361    2.6891    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4526    1.6763   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658   -0.8699    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685   -0.7629   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    1.1664   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065    0.8685    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424   -0.9723    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.7790   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.1833   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.4528   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.6279    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.6810    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.2474   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    1.2100   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    1.4735   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.0127   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.5750   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8863    3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.1780    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.5287    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.4303   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -3.5449   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.9359   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.1835    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -3.3825    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -3.4149    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -1.1005    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.9365   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.8889   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    1.3712    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985    0.4752   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    1.7268    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    1.1227    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7944    2.0237    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3953    0.5241   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7028    3.3966   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2795    3.5199   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4829    4.7548    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6098   -0.5319    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7584   -0.2079    2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58106  1  0
 59107  1  0
M  END


  Mrv0541 05161318012D          

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   -3.0647   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
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 17  6  2  0  0  0  0
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 18 12  1  0  0  0  0
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 20  8  1  0  0  0  0
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 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
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 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
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 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
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 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060421

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
LPMIXVANMSEERY-FUEUKBNZSA-N

> <FORMULA>
C30H48N7O18P3S

> <MOLECULAR_WEIGHT>
919.725

> <EXACT_MASS>
919.198937993

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
85.61947712651488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-2.148025435958156

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033634731972144

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207264862002761

> <JCHEM_PKA_STRONGEST_BASIC>
4.792635897848291

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
206.97510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060421
     RDKit          3D
7-Methyl-3-oxo-6-octenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   16.3815   -0.1183    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9718    0.9413   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9012    2.0419   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7814    0.9050   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -0.1788   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    0.3833    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008   -0.7196    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325   -1.8835    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -0.4163    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    1.0247    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871    1.5905    1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    1.9358    0.2550 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    0.8744   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.0214    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.8340   -0.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.5334   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.4924   -2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.7784   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.5794   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.0934    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.5703    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.1927    2.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.4578    1.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0324    0.1907    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.7972    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -2.4635   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.7239    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.6065    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -2.8234   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.4183   -0.6509 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2893   -3.6408   -0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.4020   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.5188    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.2082   -0.0406 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1421   -0.2976   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    1.1766    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1630    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    0.7220    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    0.7487    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5718    1.6179    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7531    1.4142    0.8575 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8441    1.7320   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.2496   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1979    1.7936   -1.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7080    2.6404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8364    3.4340   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6814    3.4521   -2.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0845    4.1884    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2542    4.1491    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1571    3.3644    1.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8462    2.5858    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7910   -0.0433    1.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8270   -0.2335    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4244   -0.5436    0.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8912   -1.4645    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494   -2.9810    0.9712 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1294   -3.8833    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0777   -3.6543    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -2.8907   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137   -0.0446    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396    0.0662    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665   -1.1390    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4265    2.7322   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8483    1.6797   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361    2.6891    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4526    1.6763   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658   -0.8699    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685   -0.7629   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    1.1664   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065    0.8685    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424   -0.9723    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.7790   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.1833   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.4528   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.6279    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.6810    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.2474   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    1.2100   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    1.4735   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.0127   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.5750   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8863    3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.1780    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.5287    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.4303   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -3.5449   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.9359   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.1835    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -3.3825    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -3.4149    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -1.1005    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.9365   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.8889   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    1.3712    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985    0.4752   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    1.7268    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    1.1227    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7944    2.0237    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3953    0.5241   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7028    3.3966   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2795    3.5199   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4829    4.7548    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6098   -0.5319    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7584   -0.2079    2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5400   -0.9107   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0588   -3.6619   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5321   -3.7675   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  9 71  1  0
  9 72  1  0
 13 73  1  0
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 18 79  1  0
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 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 32 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 41 98  1  1
 43 99  1  0
 47100  1  0
 47101  1  0
 49102  1  0
 52103  1  6
 53104  1  0
 54105  1  6
 58106  1  0
 59107  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.055  32.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.721  34.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.158  34.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.078  34.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.053  33.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.387  32.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.720  32.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.283  33.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.617  32.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.282  32.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.949  33.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.948  32.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.619  43.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.618  36.497   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.405  47.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.477  48.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.721  33.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.386  33.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.953  44.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.950  32.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.281  33.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.914  49.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.390  44.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.360  43.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.618  33.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.321  49.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.753  47.776   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.284  32.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.620  46.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.618  34.957   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      26.482  51.466   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       7.616  33.417   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      12.951  33.417   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      27.567  49.029   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      25.999  46.871   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      23.507  49.934   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      23.247  47.456   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -0.386  34.957   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.950  31.107   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.281  34.957   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.922  44.555   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.952  32.647   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.284  31.107   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.505  42.179   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.566  39.890   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.391  40.004   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.055  39.784   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.515  42.451   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.492  38.807   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.412  38.807   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.619  41.887   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.952  37.267   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.114  45.729   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.680  42.065   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.952  40.347   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      21.535  41.034   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      18.285  41.117   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      16.952  38.807   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0       3.615  32.647   0.000  0.00  0.00           S+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   59                                                       
CONECT   12   18   21                                                       
CONECT   13   19   51                                                       
CONECT   14   30   52                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    1    2    6                                                  
CONECT   18    7   12   38                                                  
CONECT   19   13   24   53                                                  
CONECT   20    8   32   39                                                  
CONECT   21   12   40   59                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   41                                                  
CONECT   24   19   23   54                                                  
CONECT   25   28   30   42                                                  
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   43                                                  
CONECT   29   23   37   53                                                  
CONECT   30    3    4   14   25                                             
CONECT   31   26                                                            
CONECT   32   10   20                                                       
CONECT   33    9   28                                                       
CONECT   34   15   26                                                       
CONECT   35   15   27                                                       
CONECT   36   16   22                                                       
CONECT   37   16   27   29                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   13   57                                                       
CONECT   52   14   58                                                       
CONECT   53   19   29                                                       
CONECT   54   24   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   11   21                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0060421
HETATM    1  C1  UNL     1      16.381  -0.118   0.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.972   0.941  -0.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.901   2.042  -0.644  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.781   0.905  -0.849  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.832  -0.179  -0.535  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.539   0.383   0.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.601  -0.720   0.352  1.00  0.00           C  
HETATM    8  O1  UNL     1      11.932  -1.883   0.223  1.00  0.00           O  
HETATM    9  C8  UNL     1      10.200  -0.416   0.811  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.009   1.025   1.048  1.00  0.00           C  
HETATM   11  O2  UNL     1      10.787   1.590   1.818  1.00  0.00           O  
HETATM   12  S1  UNL     1       8.704   1.936   0.255  1.00  0.00           S  
HETATM   13  C10 UNL     1       7.639   0.874  -0.706  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.761  -0.021   0.176  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.985  -0.834  -0.710  1.00  0.00           N  
HETATM   16  C12 UNL     1       4.886  -0.533  -1.264  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.291  -1.492  -2.105  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.238   0.778  -1.044  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.862   0.579  -0.403  1.00  0.00           C  
HETATM   20  N2  UNL     1       3.042  -0.093   0.860  1.00  0.00           N  
HETATM   21  C15 UNL     1       2.080  -0.570   1.540  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.418  -1.193   2.741  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.697  -0.458   1.060  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.032   0.191   2.048  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.102  -1.797   0.693  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.894  -2.464  -0.410  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.048  -2.724   1.894  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.312  -1.607   0.205  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.902  -2.823  -0.145  1.00  0.00           O  
HETATM   30  P1  UNL     1      -3.486  -2.418  -0.651  1.00  0.00           P  
HETATM   31  O7  UNL     1      -4.289  -3.641  -0.944  1.00  0.00           O  
HETATM   32  O8  UNL     1      -3.333  -1.402  -1.986  1.00  0.00           O  
HETATM   33  O9  UNL     1      -4.155  -1.519   0.633  1.00  0.00           O  
HETATM   34  P2  UNL     1      -4.980  -0.208  -0.041  1.00  0.00           P  
HETATM   35  O10 UNL     1      -5.142  -0.298  -1.520  1.00  0.00           O  
HETATM   36  O11 UNL     1      -4.063   1.177   0.371  1.00  0.00           O  
HETATM   37  O12 UNL     1      -6.502  -0.163   0.738  1.00  0.00           O  
HETATM   38  C21 UNL     1      -7.343   0.722   0.072  1.00  0.00           C  
HETATM   39  C22 UNL     1      -8.660   0.749   0.765  1.00  0.00           C  
HETATM   40  O13 UNL     1      -9.572   1.618   0.167  1.00  0.00           O  
HETATM   41  C23 UNL     1     -10.753   1.414   0.858  1.00  0.00           C  
HETATM   42  N3  UNL     1     -11.844   1.732  -0.042  1.00  0.00           N  
HETATM   43  C24 UNL     1     -12.063   1.250  -1.266  1.00  0.00           C  
HETATM   44  N4  UNL     1     -13.198   1.794  -1.787  1.00  0.00           N  
HETATM   45  C25 UNL     1     -13.708   2.640  -0.869  1.00  0.00           C  
HETATM   46  C26 UNL     1     -14.836   3.434  -0.903  1.00  0.00           C  
HETATM   47  N5  UNL     1     -15.681   3.452  -2.032  1.00  0.00           N  
HETATM   48  N6  UNL     1     -15.084   4.188   0.201  1.00  0.00           N  
HETATM   49  C27 UNL     1     -14.254   4.149   1.269  1.00  0.00           C  
HETATM   50  N7  UNL     1     -13.157   3.364   1.277  1.00  0.00           N  
HETATM   51  C28 UNL     1     -12.846   2.586   0.212  1.00  0.00           C  
HETATM   52  C29 UNL     1     -10.791  -0.043   1.245  1.00  0.00           C  
HETATM   53  O14 UNL     1     -10.827  -0.233   2.611  1.00  0.00           O  
HETATM   54  C30 UNL     1      -9.424  -0.544   0.739  1.00  0.00           C  
HETATM   55  O15 UNL     1      -8.891  -1.465   1.620  1.00  0.00           O  
HETATM   56  P3  UNL     1      -8.649  -2.981   0.971  1.00  0.00           P  
HETATM   57  O16 UNL     1      -8.129  -3.883   2.070  1.00  0.00           O  
HETATM   58  O17 UNL     1     -10.078  -3.654   0.359  1.00  0.00           O  
HETATM   59  O18 UNL     1      -7.530  -2.891  -0.290  1.00  0.00           O  
HETATM   60  H1  UNL     1      15.714  -0.045   1.542  1.00  0.00           H  
HETATM   61  H2  UNL     1      17.440   0.066   0.993  1.00  0.00           H  
HETATM   62  H3  UNL     1      16.366  -1.139   0.207  1.00  0.00           H  
HETATM   63  H4  UNL     1      16.426   2.732  -1.399  1.00  0.00           H  
HETATM   64  H5  UNL     1      17.848   1.680  -1.104  1.00  0.00           H  
HETATM   65  H6  UNL     1      17.136   2.689   0.238  1.00  0.00           H  
HETATM   66  H7  UNL     1      14.453   1.676  -1.555  1.00  0.00           H  
HETATM   67  H8  UNL     1      14.266  -0.870   0.212  1.00  0.00           H  
HETATM   68  H9  UNL     1      13.569  -0.763  -1.427  1.00  0.00           H  
HETATM   69  H10 UNL     1      12.092   1.166  -0.578  1.00  0.00           H  
HETATM   70  H11 UNL     1      12.806   0.869   1.028  1.00  0.00           H  
HETATM   71  H12 UNL     1      10.042  -0.972   1.742  1.00  0.00           H  
HETATM   72  H13 UNL     1       9.528  -0.779  -0.017  1.00  0.00           H  
HETATM   73  H14 UNL     1       8.289   0.183  -1.306  1.00  0.00           H  
HETATM   74  H15 UNL     1       7.010   1.453  -1.389  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.124   0.628   0.842  1.00  0.00           H  
HETATM   76  H17 UNL     1       7.358  -0.681   0.833  1.00  0.00           H  
HETATM   77  H18 UNL     1       3.441  -1.247  -2.584  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.036   1.210  -2.068  1.00  0.00           H  
HETATM   79  H20 UNL     1       4.822   1.474  -0.445  1.00  0.00           H  
HETATM   80  H21 UNL     1       2.199   0.013  -1.104  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.413   1.575  -0.242  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.188  -0.886   3.330  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.637   0.178   0.162  1.00  0.00           H  
HETATM   84  H25 UNL     1      -0.857   0.529   1.666  1.00  0.00           H  
HETATM   85  H26 UNL     1       1.970  -2.430  -0.123  1.00  0.00           H  
HETATM   86  H27 UNL     1       0.596  -3.545  -0.468  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.680  -1.936  -1.358  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.062  -2.184   2.830  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.966  -3.382   1.875  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.812  -3.415   1.783  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.885  -1.101   1.010  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.377  -0.937  -0.681  1.00  0.00           H  
HETATM   93  H34 UNL     1      -3.372  -1.889  -2.849  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.173   1.371   1.344  1.00  0.00           H  
HETATM   95  H36 UNL     1      -7.398   0.475  -1.004  1.00  0.00           H  
HETATM   96  H37 UNL     1      -6.886   1.727   0.212  1.00  0.00           H  
HETATM   97  H38 UNL     1      -8.509   1.123   1.797  1.00  0.00           H  
HETATM   98  H39 UNL     1     -10.794   2.024   1.780  1.00  0.00           H  
HETATM   99  H40 UNL     1     -11.395   0.524  -1.739  1.00  0.00           H  
HETATM  100  H41 UNL     1     -16.703   3.397  -1.906  1.00  0.00           H  
HETATM  101  H42 UNL     1     -15.280   3.520  -2.976  1.00  0.00           H  
HETATM  102  H43 UNL     1     -14.483   4.755   2.114  1.00  0.00           H  
HETATM  103  H44 UNL     1     -11.610  -0.532   0.710  1.00  0.00           H  
HETATM  104  H45 UNL     1     -11.758  -0.208   2.976  1.00  0.00           H  
HETATM  105  H46 UNL     1      -9.540  -0.911  -0.286  1.00  0.00           H  
HETATM  106  H47 UNL     1     -10.059  -3.662  -0.626  1.00  0.00           H  
HETATM  107  H48 UNL     1      -7.532  -3.767  -0.766  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4    4
CONECT    3   63   64   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    8    9
CONECT    9   10   71   72
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   82
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   27   28
CONECT   26   85   86   87
CONECT   27   88   89   90
CONECT   28   29   91   92
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   93
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   94
CONECT   37   38
CONECT   38   39   95   96
CONECT   39   40   54   97
CONECT   40   41
CONECT   41   42   52   98
CONECT   42   43   51
CONECT   43   44   44   99
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  100  101
CONECT   48   49   49
CONECT   49   50  102
CONECT   50   51   51
CONECT   52   53   54  103
CONECT   53  104
CONECT   54   55  105
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  106
CONECT   59  107
END

HMDB0060421
     RDKit          3D
7-Methyl-3-oxo-6-octenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   16.3815   -0.1183    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9718    0.9413   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9012    2.0419   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7814    0.9050   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -0.1788   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    0.3833    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008   -0.7196    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325   -1.8835    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -0.4163    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    1.0247    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871    1.5905    1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    1.9358    0.2550 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    0.8744   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.0214    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.8340   -0.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -0.5334   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.4924   -2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.7784   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.5794   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.0934    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.5703    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.1927    2.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.4578    1.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0324    0.1907    2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.7972    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -2.4635   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.7239    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.6065    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -2.8234   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.4183   -0.6509 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2893   -3.6408   -0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.4020   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.5188    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.2082   -0.0406 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1421   -0.2976   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    1.1766    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1630    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    0.7220    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6604    0.7487    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5718    1.6179    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7531    1.4142    0.8575 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8441    1.7320   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.2496   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1979    1.7936   -1.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7080    2.6404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8364    3.4340   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6814    3.4521   -2.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0845    4.1884    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2542    4.1491    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1571    3.3644    1.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8462    2.5858    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7910   -0.0433    1.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8270   -0.2335    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4244   -0.5436    0.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8912   -1.4645    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494   -2.9810    0.9712 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1294   -3.8833    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0777   -3.6543    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -2.8907   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137   -0.0446    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396    0.0662    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665   -1.1390    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4265    2.7322   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8483    1.6797   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361    2.6891    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4526    1.6763   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658   -0.8699    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685   -0.7629   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    1.1664   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8065    0.8685    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424   -0.9723    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.7790   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.1833   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.4528   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.6279    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.6810    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.2474   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    1.2100   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    1.4735   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.0127   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.5750   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8863    3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.1780    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.5287    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -2.4303   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956   -3.5449   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.9359   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.1835    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -3.3825    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -3.4149    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -1.1005    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.9365   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.8889   -2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    1.3712    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985    0.4752   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    1.7268    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    1.1227    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7944    2.0237    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3953    0.5241   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7028    3.3966   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2795    3.5199   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4829    4.7548    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6098   -0.5319    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7584   -0.2079    2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5400   -0.9107   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0588   -3.6619   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5321   -3.7675   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 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
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 44 45  1  0
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 46 47  1  0
 46 48  1  0
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 41 52  1  0
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 52 54  1  0
 54 55  1  0
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 56 57  2  0
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 56 59  1  0
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 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
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  5 67  1  0
  5 68  1  0
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  9 71  1  0
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 47100  1  0
 47101  1  0
 49102  1  0
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 54105  1  6
 58106  1  0
 59107  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Methyl-3-oxo-6-octenoyl-CoA	ChEBI

Chemical Formula

C₃₀H₄₈N₇O₁₈P₃S

Average Molecular Weight

919.725

Monoisotopic Molecular Weight

919.198937993

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1

InChI Key

LPMIXVANMSEERY-FUEUKBNZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-oxo-fatty acyl-CoA (CHEBI:52043 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060421)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.88 g/L	ALOGPS
logP	0.37	ALOGPS
logP	-2.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	206.98 m³·mol⁻¹	ChemAxon
Polarizability	85.62 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]-	245.657	30932474
DeepCCS	[M+Na]+	219.124	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	272.5	32859911
AllCCS	[M+NH4]+	271.4	32859911
AllCCS	[M+Na]+	271.2	32859911
AllCCS	[M-H]-	270.3	32859911
AllCCS	[M+Na-2H]-	275.4	32859911
AllCCS	[M+HCOO]-	281.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.53 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6545 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1220.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	169.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	390.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	406.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	798.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	695.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	369.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	653.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	301.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 10V, Positive-QTOF	splash10-000i-1980000202-98145e212af2786c9dab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 20V, Positive-QTOF	splash10-002r-1980100000-c6d4039f8c67bba0d71a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 40V, Positive-QTOF	splash10-000i-2940000000-a42dd46129236f79c81e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 10V, Negative-QTOF	splash10-0fur-2910021213-356f74b59042c27237bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 20V, Negative-QTOF	splash10-001i-3910110001-652e787ed950ee802108	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-9313b16d5b4ee835295a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 10V, Positive-QTOF	splash10-00di-1100000239-8f19db1f03e7e834346e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 20V, Positive-QTOF	splash10-03di-2000000291-353185dbca221d530a97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 40V, Positive-QTOF	splash10-03di-0001900000-960f7991b4dd6882de7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 10V, Negative-QTOF	splash10-014i-0000000009-f71ed5f2ad8af19014da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 20V, Negative-QTOF	splash10-0pxr-9500004816-5ba3a9a991f7b4c64598	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-3-oxo-6-octenoyl-CoA 40V, Negative-QTOF	splash10-0006-9101100500-e4d7581994c43a7b551d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

C16466

BioCyc ID

CPD-12897

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9549325

PDB ID

Not Available

ChEBI ID

52043

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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.

Enzymes

Enzyme Details

1. Hydroxymethylglutaryl-CoA lyase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Key enzyme in ketogenesis (ketone body formation). Terminal step in leucine catabolism.
Gene Name:: HMGCL
Uniprot ID:: P35914
Molecular weight:: 34359.84

Reactions

3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA → 7-Methyl-3-oxo-6-octenoyl-CoA + Acetic acid	details

Showing metabocard for 7-Methyl-3-oxo-6-octenoyl-CoA (HMDB0060421)

MOL for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

3D MOL for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

3D SDF for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

3D-SDF for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

PDB for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

3D PDB for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

SMILES for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

INCHI for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

Structure for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

3D Structure for HMDB0060421 (7-Methyl-3-oxo-6-octenoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions