MiMeDB: Showing metabocard for 3-Oxotetradecanoyl-CoA (MMDBc0029736)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:33 UTC

Update Date

2022-08-31 17:16:23 UTC

Metabolite ID

MMDBc0029736

Metabolite Identification

Common Name

3-Oxotetradecanoyl-CoA

Description

3-Oxotetradecanoyl-CoA is a product of the peroxisomal beta oxidation of hexadenoic acid by the enzyme acyl-CoA oxidase which results in long-chain 3-oxoacyl-CoA-esters. (PMID: 7548202 )

Structure

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

            
  Mrv1652308111921392D          

 64 66  0  0  1  0            999 V2000
   30.1517   -9.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4843   -8.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8968   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8168   -9.1181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0718   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3817  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -13.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -13.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2910  -11.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4344   -9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054   -9.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2909   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0322   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -11.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -12.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363   -8.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2719   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495  -10.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924   -8.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784   -9.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2640  -10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784  -10.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928   -9.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633  -13.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2922  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7212  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4356  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1501  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8645  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5790  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2935  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0080  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4368  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7224  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1513  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8657  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 62 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 62  1  0  0  0  0
M  END

HMDB0003935
     RDKit          3D
3-Oxotetradecanoyl-CoA
124126  0  0  0  0  0  0  0  0999 V2000
   18.9357   -2.2352   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6816   -2.1773   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -1.9962   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5609   -0.7201    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585    0.5005   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4979    0.7355   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2145    0.8854   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0407    1.1418   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832    1.3034   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    0.1032    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616    0.3854    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    0.6932    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848    0.5851   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    1.1699    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    1.5829   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    1.4373   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.3115    0.4826 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.2545    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    3.0175    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.6805    2.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4288    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.4712    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.3102    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -0.0905    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2670    2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.0418    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2998    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.1808    0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7495   -0.5723    1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.0899   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.4944   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.5959   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.9663   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7533   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4431   -1.9799 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3175   -0.2452   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0595   -0.9676   -3.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497   -2.8256   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -3.2430   -2.8353 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1456   -4.7411   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649   -3.0444   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3547   -2.4745   -2.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2625   -1.2520   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5970   -0.5485   -1.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4999   -1.2653   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.3645   -0.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9507   -0.9589    0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5143   -1.8336    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5566   -2.1414    2.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6561   -1.4673    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9432   -1.4360    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3754   -2.1818    3.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8271   -0.6409    1.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4728    0.0925    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2166    0.0484    0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2520   -0.7242    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0467    0.4968    0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4917    1.6543    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3009    0.7452   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9112    1.8470   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8158    3.1064   -2.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9651    3.3996   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7393    4.5132   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8880    2.8413   -3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6894   -2.8157   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3268   -1.2037   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6590   -2.7007    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8102   -1.3993   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -3.1504   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286   -2.0724   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677   -2.8266    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5249   -0.7717    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6920   -0.6530    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6294    0.5369   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7110    1.3771    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6894    1.7168   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   -0.0277   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201    1.7146    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -0.0530    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.0338   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    0.2328   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621    2.1354    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623    1.6068   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319   -0.1793    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -0.7910   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509    1.1830    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059   -0.5473    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.4243    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    2.0771    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.6980    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.1925    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.8959    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    4.1097    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    3.4667    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.9910    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6345    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.3790    3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.7763    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.5706    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.8547    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2075    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -3.1207    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.5229    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.9814   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.1237   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.4848   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.7705   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    0.1041   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.3105    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -0.2567   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -2.4881   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027   -1.3877   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100   -0.5396   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0164   -0.3660   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7757    0.2837   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110   -2.2301    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1648   -1.8340    4.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8992   -3.0718    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2001    0.7170    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3811   -0.1046    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981    1.9466    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2258    0.9146   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3898    4.3033   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    2.4397   -4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  0
 19 93  1  0
 20 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 25 99  1  0
 28100  1  6
 29101  1  0
 31102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 37110  1  0
 41111  1  0
 43112  1  0
 43113  1  0
 44114  1  6
 46115  1  6
 48116  1  0
 52117  1  0
 52118  1  0
 54119  1  0
 57120  1  1
 58121  1  0
 59122  1  1
 63123  1  0
 64124  1  0
M  END

            
  Mrv1652308111921392D          

 64 66  0  0  1  0            999 V2000
   30.1517   -9.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4843   -8.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8968   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8168   -9.1181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0718   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3817  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -13.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -13.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2910  -11.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4344   -9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054   -9.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2909   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0322   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -11.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -12.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363   -8.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2719   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495  -10.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924   -8.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784   -9.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2640  -10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784  -10.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928   -9.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633  -13.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2922  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7212  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4356  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1501  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8645  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5790  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2935  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0080  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4368  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7224  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1513  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8657  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 62 61  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029736

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
IQNFBGHLIVBNOU-QSGBVPJFSA-N

> <FORMULA>
C35H60N7O18P3S

> <MOLECULAR_WEIGHT>
991.873

> <EXACT_MASS>
991.292838377

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.71288387659219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.9581113127887119

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207325491754

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787811376792

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053006393387

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
228.13910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003935
     RDKit          3D
3-Oxotetradecanoyl-CoA
124126  0  0  0  0  0  0  0  0999 V2000
   18.9357   -2.2352   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6816   -2.1773   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -1.9962   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5609   -0.7201    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585    0.5005   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4979    0.7355   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2145    0.8854   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0407    1.1418   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832    1.3034   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    0.1032    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616    0.3854    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    0.6932    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848    0.5851   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    1.1699    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    1.5829   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    1.4373   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.3115    0.4826 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.2545    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    3.0175    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.6805    2.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4288    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.4712    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.3102    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -0.0905    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2670    2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.0418    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2998    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.1808    0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7495   -0.5723    1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.0899   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.4944   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.5959   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.9663   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7533   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4431   -1.9799 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3175   -0.2452   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0595   -0.9676   -3.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497   -2.8256   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -3.2430   -2.8353 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1456   -4.7411   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649   -3.0444   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3547   -2.4745   -2.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2625   -1.2520   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5970   -0.5485   -1.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4999   -1.2653   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.3645   -0.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9507   -0.9589    0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5143   -1.8336    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5566   -2.1414    2.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6561   -1.4673    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9432   -1.4360    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3754   -2.1818    3.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8271   -0.6409    1.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4728    0.0925    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2166    0.0484    0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2520   -0.7242    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0467    0.4968    0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4917    1.6543    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3009    0.7452   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9112    1.8470   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8158    3.1064   -2.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9651    3.3996   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7393    4.5132   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8880    2.8413   -3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6894   -2.8157   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3268   -1.2037   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6590   -2.7007    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8102   -1.3993   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -3.1504   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286   -2.0724   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677   -2.8266    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5249   -0.7717    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6920   -0.6530    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6294    0.5369   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7110    1.3771    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6894    1.7168   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   -0.0277   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201    1.7146    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -0.0530    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.0338   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    0.2328   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621    2.1354    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623    1.6068   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319   -0.1793    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -0.7910   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509    1.1830    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059   -0.5473    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.4243    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    2.0771    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.6980    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.1925    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.8959    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    4.1097    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    3.4667    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.9910    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6345    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.3790    3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.7763    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.5706    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.8547    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2075    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -3.1207    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.5229    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.9814   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.1237   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.4848   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.7705   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    0.1041   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.3105    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -0.2567   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -2.4881   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027   -1.3877   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100   -0.5396   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0164   -0.3660   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7757    0.2837   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110   -2.2301    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1648   -1.8340    4.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8992   -3.0718    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2001    0.7170    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3811   -0.1046    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981    1.9466    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2258    0.9146   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3898    4.3033   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    2.4397   -4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  0
 19 93  1  0
 20 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 25 99  1  0
 28100  1  6
 29101  1  0
 31102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 37110  1  0
 41111  1  0
 43112  1  0
 43113  1  0
 44114  1  6
 46115  1  6
 48116  1  0
 52117  1  0
 52118  1  0
 54119  1  0
 57120  1  1
 58121  1  0
 59122  1  1
 63123  1  0
 64124  1  0
M  END

HEADER    PROTEIN                                 11-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-AUG-19         0                                  
HETATM    1  C   UNK     0      56.283 -17.020   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      55.037 -16.115   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      55.807 -18.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.791 -17.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.267 -18.485   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      56.713 -19.731   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      43.691 -24.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.078 -25.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      42.357 -25.334   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      41.024 -24.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      39.690 -25.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      42.410 -22.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.024 -23.024   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      42.410 -20.714   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      39.743 -20.714   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      41.077 -19.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.744 -18.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.640 -16.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.410 -17.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.180 -16.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.077 -18.403   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      39.743 -17.633   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      45.078 -17.633   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      48.158 -17.633   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      51.238 -17.633   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.618 -16.093   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      46.618 -19.173   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      49.698 -16.093   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      49.698 -19.173   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      46.618 -17.633   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      49.698 -17.633   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      52.327 -16.545   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      53.362 -19.731   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      51.822 -21.271   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      54.902 -21.271   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      53.362 -21.271   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      53.362 -22.811   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      57.748 -16.545   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      58.892 -17.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.374 -15.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.226 -16.805   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      58.892 -19.115   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      59.906 -15.299   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      61.560 -17.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.226 -19.885   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      61.560 -19.115   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      62.893 -16.805   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      46.411 -24.564   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      47.745 -26.874   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.745 -25.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.079 -24.564   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      50.413 -26.874   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      50.413 -25.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.746 -24.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      53.080 -25.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      54.414 -24.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      55.747 -25.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      57.081 -24.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      58.415 -25.334   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      59.748 -24.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      62.415 -24.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      61.082 -25.334   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      63.749 -25.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      65.083 -24.564   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   62                                                       
CONECT   61   62   63                                                       
CONECT   62   61   60                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0003935
HETATM    1  C1  UNL     1      18.936  -2.235  -0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.682  -2.177  -1.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.462  -1.996  -0.389  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.561  -0.720   0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.659   0.500  -0.443  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.498   0.735  -1.359  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.215   0.885  -0.556  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.041   1.142  -1.454  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.783   1.303  -0.641  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.407   0.103   0.165  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.162   0.385   0.949  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.990   0.693   0.107  1.00  0.00           C  
HETATM   13  O1  UNL     1       8.985   0.585  -1.094  1.00  0.00           O  
HETATM   14  C13 UNL     1       7.748   1.170   0.800  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.688   1.583  -0.133  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.824   1.437  -1.330  1.00  0.00           O  
HETATM   17  S1  UNL     1       5.177   2.311   0.483  1.00  0.00           S  
HETATM   18  C15 UNL     1       5.192   2.254   2.271  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.123   3.018   2.952  1.00  0.00           C  
HETATM   20  N1  UNL     1       2.773   2.680   2.655  1.00  0.00           N  
HETATM   21  C17 UNL     1       2.153   1.429   2.846  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.801   0.471   3.309  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.724   1.310   2.482  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.259  -0.090   2.731  1.00  0.00           C  
HETATM   25  N2  UNL     1      -1.140  -0.267   2.444  1.00  0.00           N  
HETATM   26  C20 UNL     1      -1.644  -0.042   1.154  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.868   0.300   0.233  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.072  -0.181   0.800  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.749  -0.572   1.948  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.347  -1.090  -0.364  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.899  -2.494  -0.147  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.603  -0.596  -1.617  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.816  -0.966  -0.688  1.00  0.00           C  
HETATM   34  O6  UNL     1      -5.221  -1.753  -1.755  1.00  0.00           O  
HETATM   35  P1  UNL     1      -6.881  -1.443  -1.980  1.00  0.00           P  
HETATM   36  O7  UNL     1      -7.318  -0.245  -1.153  1.00  0.00           O  
HETATM   37  O8  UNL     1      -7.059  -0.968  -3.607  1.00  0.00           O  
HETATM   38  O9  UNL     1      -7.750  -2.826  -1.665  1.00  0.00           O  
HETATM   39  P2  UNL     1      -8.866  -3.243  -2.835  1.00  0.00           P  
HETATM   40  O10 UNL     1      -9.146  -4.741  -2.677  1.00  0.00           O  
HETATM   41  O11 UNL     1      -8.265  -3.044  -4.404  1.00  0.00           O  
HETATM   42  O12 UNL     1     -10.355  -2.474  -2.672  1.00  0.00           O  
HETATM   43  C26 UNL     1     -10.262  -1.252  -2.057  1.00  0.00           C  
HETATM   44  C27 UNL     1     -11.597  -0.548  -1.909  1.00  0.00           C  
HETATM   45  O13 UNL     1     -12.500  -1.265  -1.171  1.00  0.00           O  
HETATM   46  C28 UNL     1     -13.199  -0.364  -0.401  1.00  0.00           C  
HETATM   47  N3  UNL     1     -13.951  -0.959   0.656  1.00  0.00           N  
HETATM   48  C29 UNL     1     -13.514  -1.834   1.578  1.00  0.00           C  
HETATM   49  N4  UNL     1     -14.557  -2.141   2.397  1.00  0.00           N  
HETATM   50  C30 UNL     1     -15.656  -1.467   2.003  1.00  0.00           C  
HETATM   51  C31 UNL     1     -16.943  -1.436   2.496  1.00  0.00           C  
HETATM   52  N5  UNL     1     -17.375  -2.182   3.614  1.00  0.00           N  
HETATM   53  N6  UNL     1     -17.827  -0.641   1.859  1.00  0.00           N  
HETATM   54  C32 UNL     1     -17.473   0.092   0.788  1.00  0.00           C  
HETATM   55  N7  UNL     1     -16.217   0.048   0.325  1.00  0.00           N  
HETATM   56  C33 UNL     1     -15.252  -0.724   0.900  1.00  0.00           C  
HETATM   57  C34 UNL     1     -12.047   0.497   0.141  1.00  0.00           C  
HETATM   58  O14 UNL     1     -12.492   1.654   0.728  1.00  0.00           O  
HETATM   59  C35 UNL     1     -11.301   0.745  -1.167  1.00  0.00           C  
HETATM   60  O15 UNL     1     -11.911   1.847  -1.759  1.00  0.00           O  
HETATM   61  P3  UNL     1     -10.816   3.106  -2.022  1.00  0.00           P  
HETATM   62  O16 UNL     1      -9.965   3.400  -0.816  1.00  0.00           O  
HETATM   63  O17 UNL     1     -11.739   4.513  -2.315  1.00  0.00           O  
HETATM   64  O18 UNL     1      -9.888   2.841  -3.413  1.00  0.00           O  
HETATM   65  H1  UNL     1      19.689  -2.816  -0.989  1.00  0.00           H  
HETATM   66  H2  UNL     1      19.327  -1.204  -0.323  1.00  0.00           H  
HETATM   67  H3  UNL     1      18.659  -2.701   0.540  1.00  0.00           H  
HETATM   68  H4  UNL     1      17.810  -1.399  -2.021  1.00  0.00           H  
HETATM   69  H5  UNL     1      17.583  -3.150  -1.769  1.00  0.00           H  
HETATM   70  H6  UNL     1      15.529  -2.072  -0.952  1.00  0.00           H  
HETATM   71  H7  UNL     1      16.468  -2.827   0.356  1.00  0.00           H  
HETATM   72  H8  UNL     1      17.525  -0.772   0.991  1.00  0.00           H  
HETATM   73  H9  UNL     1      15.692  -0.653   1.079  1.00  0.00           H  
HETATM   74  H10 UNL     1      17.629   0.537  -0.995  1.00  0.00           H  
HETATM   75  H11 UNL     1      16.711   1.377   0.259  1.00  0.00           H  
HETATM   76  H12 UNL     1      15.689   1.717  -1.868  1.00  0.00           H  
HETATM   77  H13 UNL     1      15.415  -0.028  -2.133  1.00  0.00           H  
HETATM   78  H14 UNL     1      14.320   1.715   0.171  1.00  0.00           H  
HETATM   79  H15 UNL     1      14.055  -0.053   0.003  1.00  0.00           H  
HETATM   80  H16 UNL     1      13.164   2.034  -2.081  1.00  0.00           H  
HETATM   81  H17 UNL     1      12.894   0.233  -2.101  1.00  0.00           H  
HETATM   82  H18 UNL     1      11.962   2.135   0.098  1.00  0.00           H  
HETATM   83  H19 UNL     1      10.962   1.607  -1.296  1.00  0.00           H  
HETATM   84  H20 UNL     1      12.232  -0.179   0.869  1.00  0.00           H  
HETATM   85  H21 UNL     1      11.199  -0.791  -0.472  1.00  0.00           H  
HETATM   86  H22 UNL     1      10.351   1.183   1.709  1.00  0.00           H  
HETATM   87  H23 UNL     1       9.906  -0.547   1.522  1.00  0.00           H  
HETATM   88  H24 UNL     1       7.427   0.424   1.553  1.00  0.00           H  
HETATM   89  H25 UNL     1       8.047   2.077   1.402  1.00  0.00           H  
HETATM   90  H26 UNL     1       6.171   2.698   2.603  1.00  0.00           H  
HETATM   91  H27 UNL     1       5.227   1.192   2.658  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.273   2.896   4.054  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.336   4.110   2.772  1.00  0.00           H  
HETATM   94  H30 UNL     1       2.181   3.467   2.246  1.00  0.00           H  
HETATM   95  H31 UNL     1       0.145   1.991   3.152  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.528   1.634   1.446  1.00  0.00           H  
HETATM   97  H33 UNL     1       0.468  -0.379   3.763  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.895  -0.776   2.096  1.00  0.00           H  
HETATM   99  H35 UNL     1      -1.767  -0.571   3.232  1.00  0.00           H  
HETATM  100  H36 UNL     1      -3.463   0.855   0.566  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.977   0.207   2.517  1.00  0.00           H  
HETATM  102  H38 UNL     1      -3.647  -3.121   0.387  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.913  -2.523   0.360  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.732  -2.981  -1.150  1.00  0.00           H  
HETATM  105  H41 UNL     1      -1.626  -1.124  -1.697  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.392   0.485  -1.562  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.211  -0.771  -2.529  1.00  0.00           H  
HETATM  108  H44 UNL     1      -5.103   0.104  -0.830  1.00  0.00           H  
HETATM  109  H45 UNL     1      -5.451  -1.310   0.180  1.00  0.00           H  
HETATM  110  H46 UNL     1      -6.397  -0.257  -3.829  1.00  0.00           H  
HETATM  111  H47 UNL     1      -8.865  -2.488  -4.962  1.00  0.00           H  
HETATM  112  H48 UNL     1      -9.803  -1.388  -1.059  1.00  0.00           H  
HETATM  113  H49 UNL     1      -9.610  -0.540  -2.614  1.00  0.00           H  
HETATM  114  H50 UNL     1     -12.016  -0.366  -2.913  1.00  0.00           H  
HETATM  115  H51 UNL     1     -13.776   0.284  -1.061  1.00  0.00           H  
HETATM  116  H52 UNL     1     -12.511  -2.230   1.661  1.00  0.00           H  
HETATM  117  H53 UNL     1     -17.165  -1.834   4.567  1.00  0.00           H  
HETATM  118  H54 UNL     1     -17.899  -3.072   3.517  1.00  0.00           H  
HETATM  119  H55 UNL     1     -18.200   0.717   0.301  1.00  0.00           H  
HETATM  120  H56 UNL     1     -11.381  -0.105   0.777  1.00  0.00           H  
HETATM  121  H57 UNL     1     -11.798   1.947   1.379  1.00  0.00           H  
HETATM  122  H58 UNL     1     -10.226   0.915  -0.992  1.00  0.00           H  
HETATM  123  H59 UNL     1     -12.390   4.303  -3.031  1.00  0.00           H  
HETATM  124  H60 UNL     1     -10.512   2.440  -4.090  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   13   14
CONECT   14   15   88   89
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94
CONECT   21   22   22   23
CONECT   23   24   95   96
CONECT   24   25   97   98
CONECT   25   26   99
CONECT   26   27   27   28
CONECT   28   29   30  100
CONECT   29  101
CONECT   30   31   32   33
CONECT   31  102  103  104
CONECT   32  105  106  107
CONECT   33   34  108  109
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  110
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  111
CONECT   42   43
CONECT   43   44  112  113
CONECT   44   45   59  114
CONECT   45   46
CONECT   46   47   57  115
CONECT   47   48   56
CONECT   48   49   49  116
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  117  118
CONECT   53   54   54
CONECT   54   55  119
CONECT   55   56   56
CONECT   57   58   59  120
CONECT   58  121
CONECT   59   60  122
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  123
CONECT   64  124
END

HMDB0003935
     RDKit          3D
3-Oxotetradecanoyl-CoA
124126  0  0  0  0  0  0  0  0999 V2000
   18.9357   -2.2352   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6816   -2.1773   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -1.9962   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5609   -0.7201    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585    0.5005   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4979    0.7355   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2145    0.8854   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0407    1.1418   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7832    1.3034   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    0.1032    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616    0.3854    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    0.6932    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848    0.5851   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    1.1699    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879    1.5829   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    1.4373   -1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.3115    0.4826 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    2.2545    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    3.0175    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.6805    2.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4288    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.4712    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.3102    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -0.0905    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2670    2.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.0418    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.2998    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.1808    0.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7495   -0.5723    1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.0899   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -2.4944   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.5959   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.9663   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7533   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4431   -1.9799 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3175   -0.2452   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0595   -0.9676   -3.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497   -2.8256   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -3.2430   -2.8353 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1456   -4.7411   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649   -3.0444   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3547   -2.4745   -2.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2625   -1.2520   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5970   -0.5485   -1.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4999   -1.2653   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1994   -0.3645   -0.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9507   -0.9589    0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5143   -1.8336    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5566   -2.1414    2.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6561   -1.4673    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9432   -1.4360    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3754   -2.1818    3.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8271   -0.6409    1.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4728    0.0925    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2166    0.0484    0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2520   -0.7242    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0467    0.4968    0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4917    1.6543    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3009    0.7452   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9112    1.8470   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8158    3.1064   -2.0216 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9651    3.3996   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7393    4.5132   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8880    2.8413   -3.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6894   -2.8157   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3268   -1.2037   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6590   -2.7007    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8102   -1.3993   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -3.1504   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286   -2.0724   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677   -2.8266    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5249   -0.7717    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6920   -0.6530    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6294    0.5369   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7110    1.3771    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6894    1.7168   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   -0.0277   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201    1.7146    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -0.0530    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.0338   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    0.2328   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621    2.1354    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623    1.6068   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319   -0.1793    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -0.7910   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509    1.1830    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059   -0.5473    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.4243    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0473    2.0771    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.6980    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.1925    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.8959    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    4.1097    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    3.4667    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.9910    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6345    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.3790    3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.7763    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.5706    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.8547    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2075    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -3.1207    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.5229    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.9814   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.1237   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.4848   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.7705   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    0.1041   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.3105    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -0.2567   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8650   -2.4881   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027   -1.3877   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6100   -0.5396   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0164   -0.3660   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7757    0.2837   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110   -2.2301    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1648   -1.8340    4.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8992   -3.0718    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2001    0.7170    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3811   -0.1046    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981    1.9466    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2258    0.9146   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3898    4.3033   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    2.4397   -4.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 59 44  1  0
 56 47  1  0
 56 50  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  5 74  1  0
  5 75  1  0
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
  8 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 14 88  1  0
 14 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  0
 19 93  1  0
 20 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 25 99  1  0
 28100  1  6
 29101  1  0
 31102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 37110  1  0
 41111  1  0
 43112  1  0
 43113  1  0
 44114  1  6
 46115  1  6
 48116  1  0
 52117  1  0
 52118  1  0
 54119  1  0
 57120  1  1
 58121  1  0
 59122  1  1
 63123  1  0
 64124  1  0
M  END

Synonyms

Value	Source
3-Oxomyristoyl-CoA	ChEBI
3-Oxomyristoyl-coenzyme A	HMDB
5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine	HMDB
S-(3-Oxotetradecanoate	HMDB
S-(3-Oxotetradecanoate) CoA	HMDB
S-(3-Oxotetradecanoate) coenzyme A	HMDB
S-(3-Oxotetradecanoic acid	HMDB

Molecular Formula

C₃₅H₆₀N₇O₁₈P₃S

Average Mass

991.873

Monoisotopic Mass

991.292838377

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

3-oxotetradecanoyl-coa

CAS Registry Number

122364-86-7

SMILES

CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

InChI Key

IQNFBGHLIVBNOU-QSGBVPJFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl 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:28726 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	1.48	ALOGPS
logP	-0.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	228.14 m³·mol⁻¹	ChemAxon
Polarizability	95.71 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1902100203-37e47fa131f279d1ccdb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0922300000-89842e38a36b7c108b45	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900101000-4f1b2969f929942e67b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00al-3951231305-e64e775b7655f9988bfe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3921200001-fab03116b2cfb433bbae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-457e07aa65d0f83247fb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000009-342646973b6a3f3d5bf3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00g3-4200201329-23aa6cf502f4d804fa11	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02jc-2101301309-a62c66b8cd13c607e063	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0000000009-01e6acdaa109155ae7aa	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0600100189-f65f6ff48a5a3738933c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0001900000-d1155a9305d5c03af39a	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine 3-oxotetradecanoylcarnitine

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000155	3-Oxotetradecanoyl-CoA	Acetyl-CoA	Acetyl-coa acyltransferase 1	Acetyl Coenzyme A C-Acetyltransferase (Dodecanoyl), Peroxisomal	VMH	1679347
MMDBr0002638	3-Oxotetradecanoyl-CoA	Acetyl-CoA	Acetyl-coa acyltransferase 1	Lauroyl Coenzyme A:Acetyl Coenzyme A C-Acyltransferase	VMH	1121274 1679347 3194209 6378901 8241273
MMDBr0002675	(S)-3-Hydroxytetradecanoyl-CoA	3-Oxotetradecanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	(S)-3-Hydroxytetradecanoyl Coenzyme A:NAD+ Oxidoreductase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0002676	(S)-3-Hydroxytetradecanoyl-CoA	3-Oxotetradecanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	(S)-3-Hydroxytetradecanoyl Coenzyme A:NAD+ Oxidoreductase	VMH	10231530 10329704 1550553 1651711 7150615 8188243 8687463 9553139
MMDBr0007236	Acetyl-CoA	3-Oxotetradecanoyl-CoA	Not Available	Acetyl-CoA C-acyltransferase (dodecanoyl-CoA) (r)	VMH	30371894
MMDBr0007858	3-Oxotetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	Not Available	3-hydroxyacyl-CoA dehydrogenase (3-oxotetradecanoyl-CoA)	VMH	30371894
MMDBr0018714	NAD	Hydrogen Ion	2,3-dehydroadipyl-CoA hydratase	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019712	NAD	Hydrogen Ion	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019713	Acetyl-CoA	Coenzyme A	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0023311	Coenzyme A	Acetyl-CoA	3-ketoacyl-CoA thiolase FadA	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0038736	3-Oxotetradecanoyl-CoA	3-Oxotetradecanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880
MMDBr0038995	3-Oxotetradecanoic acid	3-Oxotetradecanoyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (FACL) (EC 6.2.1.2) (EC 6.2.1.3) (EC 6.2.1.42) (Acyl-CoA synthetase) (FACL19) (Steroid-CoA ligase) (Steroid-coenzyme A ligase)	Hydrolysis; Ligation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	135	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	274	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	63	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003935

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023254

KNApSAcK ID

Not Available

Chemspider ID

10140190

KEGG Compound ID

C05261

BioCyc ID

Not Available

BiGG ID

45449

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966197

PDB ID

Not Available

ChEBI ID

28726

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Nagi MN, Cook L, Suneja SK, Osei P, Cinti DL: Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Anal Biochem. 1989 Jun;179(2):251-61. doi: 10.1016/0003-2697(89)90124-3. [PubMed:2774174 ]
Watmough NJ, Turnbull DM, Sherratt HS, Bartlett K: Measurement of the acyl-CoA intermediates of beta-oxidation by h.p.l.c. with on-line radiochemical and photodiode-array detection. Application to the study of [U-14C]hexadecanoate oxidation by intact rat liver mitochondria. Biochem J. 1989 Aug 15;262(1):261-9. doi: 10.1042/bj2620261. [PubMed:2818568 ]
Sleboda J, Pourfarzam M, Bartlett K, Osmundsen H: Effects of added l-carnitine, acetyl-CoA and CoA on peroxisomal beta-oxidation of [U-14C]hexadecanoate by isolated peroxisomal fractions. Biochim Biophys Acta. 1995 Oct 5;1258(3):309-18. doi: 10.1016/0005-2760(95)00138-3. [PubMed:7548202 ]
Kishore NS, Wood DC, Mehta PP, Wade AC, Lu T, Gokel GW, Gordon JI: Comparison of the acyl chain specificities of human myristoyl-CoA synthetase and human myristoyl-CoA:protein N-myristoyltransferase. J Biol Chem. 1993 Mar 5;268(7):4889-902. [PubMed:8444867 ]

Showing metabocard for 3-Oxotetradecanoyl-CoA (MMDBc0029736)

MOL for #<Metabolite:0x000055c79c6f2188>

3D MOL for #<Metabolite:0x000055c79c6f2188>

3D SDF for #<Metabolite:0x000055c79c6f2188>

3D-SDF for #<Metabolite:0x000055c79c6f2188>

PDB for #<Metabolite:0x000055c79c6f2188>

3D PDB for #<Metabolite:0x000055c79c6f2188>

SMILES for #<Metabolite:0x000055c79c6f2188>

INCHI for #<Metabolite:0x000055c79c6f2188>

Structure for #<Metabolite:0x000055c79c6f2188>

3D Structure for #<Metabolite:0x000055c79c6f2188>