Hmdb loader

Showing metabocard for 3-Oxotetradecanoyl-CoA (HMDB0003935)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (8) Show 8 proteinsXML
enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:44:28 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0003935
Secondary Accession Numbers
  • HMDB0006527
  • HMDB03935
  • HMDB06527
Metabolite Identification
Common Name3-Oxotetradecanoyl-CoA
Description3-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 ). Myristoyl-CoA:protein N-myristoyltransferase (E.C. 2.3.1.97) is a eukaryotic enzyme that catalyzes the transfer of myristate (C14:O) from myristoyl-CoA to the amino nitrogen of glycine. This covalent protein modification occurs cotranslationally, is apparently irreversible, and affects proteins with diverse functions. (PMID: 2818568 ).
Structure
Data?1582752290
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003935 (3-Oxotetradecanoyl-CoA)

            
  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
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 33 36  1  0  0  0  0
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 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
Download

3D MOL for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
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 57120  1  1
 58121  1  0
 59122  1  1
 63123  1  0
 64124  1  0
M  END
Download

3D SDF for HMDB0003935 (3-Oxotetradecanoyl-CoA)

            
  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
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 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>
HMDB0003935

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
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M  END
Download

PDB for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
Download

3D PDB for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
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SMILES for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
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INCHI for HMDB0003935 (3-Oxotetradecanoyl-CoA)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Oxomyristoyl-CoAChEBI
3-Oxomyristoyl-coenzyme AHMDB
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'-phosphoadenosineHMDB
S-(3-OxotetradecanoateHMDB
S-(3-Oxotetradecanoate) CoAHMDB
S-(3-Oxotetradecanoate) coenzyme AHMDB
S-(3-Oxotetradecanoic acidHMDB
Chemical FormulaC35H60N7O18P3S
Average Molecular Weight991.873
Monoisotopic Molecular Weight991.292838377
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 Name3-oxotetradecanoyl-coa
CAS Registry Number122364-86-7
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 KeyIQNFBGHLIVBNOU-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.38 g/LALOGPS
logP1.48ALOGPS
logP-0.96ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity228.14 m³·mol⁻¹ChemAxon
Polarizability95.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+228.37630932474
DeepCCS[M-H]-226.73930932474
DeepCCS[M-2H]-261.7630932474
DeepCCS[M+Na]+235.09430932474
AllCCS[M+H]+286.832859911
AllCCS[M+H-H2O]+287.532859911
AllCCS[M+NH4]+286.232859911
AllCCS[M+Na]+286.032859911
AllCCS[M-H]-291.932859911
AllCCS[M+Na-2H]-297.632859911
AllCCS[M+HCOO]-303.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 10V, Negative-QTOFsplash10-00al-3951231305-e64e775b7655f9988bfe2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 20V, Negative-QTOFsplash10-001i-3921200001-fab03116b2cfb433bbae2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-457e07aa65d0f83247fb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 10V, Negative-QTOFsplash10-0006-0000000009-342646973b6a3f3d5bf32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 20V, Negative-QTOFsplash10-00g3-4200201329-23aa6cf502f4d804fa112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 40V, Negative-QTOFsplash10-02jc-2101301309-a62c66b8cd13c607e0632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1902100203-37e47fa131f279d1ccdb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0922300000-89842e38a36b7c108b452015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900101000-4f1b2969f929942e67b32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 10V, Positive-QTOFsplash10-006x-0000000009-01e6acdaa109155ae7aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0600100189-f65f6ff48a5a3738933c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxotetradecanoyl-CoA 40V, Positive-QTOFsplash10-000i-0001900000-d1155a9305d5c03af39a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023254
KNApSAcK IDNot Available
Chemspider ID10140190
KEGG Compound IDC05261
BioCyc IDNot Available
BiGG ID45449
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11966197
PDB IDNot Available
ChEBI ID28726
Food Biomarker OntologyNot Available
VMH ID3OTDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. [PubMed:7548202 ]
  2. 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 ]
  3. 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. [PubMed:2818568 ]
  4. 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. [PubMed:2774174 ]

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Reactions
Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoAdetails
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Reactions
Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoAdetails
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Reactions
Lauroyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxotetradecanoyl-CoAdetails
Enzyme Details
4. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:
HSD17B10
Uniprot ID:
Q99714
Molecular weight:
25983.695
Enzyme Details
5. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426
Molecular weight:
69153.26
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
Enzyme Details
6. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:
HADH
Uniprot ID:
Q16836
Molecular weight:
36035.11
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
Enzyme Details
7. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(S)-3-Hydroxytetradecanoyl-CoA + NAD → 3-Oxotetradecanoyl-CoA + NADHdetails
Enzyme Details
8. Peroxisomal multifunctional enzyme type 2
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:
HSD17B4
Uniprot ID:
P51659
Molecular weight:
79685.715