NP-MRD: Showing NP-Card for 3-Oxotetradecanoyl-CoA (NP0087096)

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Record Information

Version

2.0

Created at

2022-05-11 16:39:57 UTC

Updated at

2022-05-11 16:39:57 UTC

NP-MRD ID

NP0087096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Oxotetradecanoyl-CoA

Description

3-Oxotetradecanoyl-CoA, also known as 3-oxomyristoyl-CoA or S-(3-oxotetradecanoate, 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. Thus, 3-oxotetradecanoyl-CoA is considered to be a fatty ester lipid molecule. 3-Oxotetradecanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxotetradecanoyl-CoA exists in all living species, ranging from bacteria to humans. In humans, 3-oxotetradecanoyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway.

Structure

MOL 3D MOL SDF 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

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   16.9035    1.8763    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2950    1.5127   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    0.0066   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1480   -0.4371    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987    0.2108    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295   -0.0454   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390   -1.4603   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152   -2.3118   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357   -2.0721    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -0.8049    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9085   -0.7515    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.8190    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027   -1.8820   -0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    0.3910   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.8486    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    1.9399    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.0417    1.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -1.5705    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -1.5806   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.7945   -1.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -1.0746   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -2.0555   -0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.2172   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.8085   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    0.0340   -1.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.3487   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.7975   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    2.2978   -1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4949    3.6256   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    2.1285   -0.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1798    3.1401   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.5367    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.7720   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -0.1200    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.6482    0.5362 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.9286   -2.5060   -0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.4184    1.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899   -1.4489    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8690   -2.4897    1.5866 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.1442   -3.8100    1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.7367    3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027   -2.7012    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7894   -1.7390    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2522   -1.8558   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1056   -1.6728    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0627   -0.7387    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5994   -0.0892    1.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9633   -0.7321    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4273    0.1763    3.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3741    1.3992    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7196    2.6490    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2534    2.8414    4.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    3.6899    2.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0159    3.4756    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6876    2.2687    1.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8504    1.1970    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213    0.2013   -0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1707    0.9603   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5640   -0.8301   -1.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3920   -1.3929   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8952   -1.2100   -3.8372 P   0  0  1  0  0  5  0  0  0  0  0  0
  -10.6450   -2.5871   -4.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1682   -0.5367   -4.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4825   -0.3138   -4.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6042    2.7338    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155    2.0317    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4661    0.9697    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0189    1.8270   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789    2.0826   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0624   -0.5223   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7188   -0.2436   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6120   -0.1507    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0850   -1.5444    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9506    1.3201    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988   -0.0473    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864    0.6105   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7557    0.2762   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1171   -1.4438   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175   -2.4566    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0213   -3.3751   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -2.9030    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9424   -2.1282   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.0610    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -0.7769    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -1.5683    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2025    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.2991   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710    1.1835   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -2.3178    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -1.9807    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.1974   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.6202   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.0439   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52118  1  0
M  END

            
  Mrv1652308111921392D          

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 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087096

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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

Chemical Formula

C₃₅H₆₀N₇O₁₈P₃S

Average Mass

991.8730 Da

Monoisotopic Mass

991.29284 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.48	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