Hmdb loader

Showing metabocard for 4,8,12-Trimethyltridecanoyl-CoA (HMDB0060167)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:00:38 UTC
Update Date2022-03-07 03:17:40 UTC
HMDB IDHMDB0060167
Secondary Accession Numbers
  • HMDB60167
Metabolite Identification
Common Name4,8,12-Trimethyltridecanoyl-CoA
Description4,8,12-Trimethyltridecanoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. 4,8,12-Trimethyltridecanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)


  Mrv0541 05091314002D          

 65 67  0  0  0  0            999 V2000
    0.6890   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2324   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5824   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5495   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4061   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5508   28.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074   24.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7221   30.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0815   31.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   22.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193   22.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2653   28.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8350   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3872   31.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5710   29.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0189   28.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4074   23.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1409   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3010   30.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6929   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1585   29.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4074   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206   23.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784   23.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8084   31.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9684   30.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   31.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4940   30.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8350   21.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   23.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915   29.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   22.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6929   21.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253   27.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1294   26.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9643   26.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488   26.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4238   27.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9469   26.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2969   26.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5508   27.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   25.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3515   29.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   27.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   26.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5774   27.2042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8363   27.2488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   26.0113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771   22.7113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  9  1  0  0  0  0
 24  3  1  6  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 19  1  1  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 20  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 17  1  4  0  0  0
 39 27  2  0  0  0  0
 40 16  1  4  0  0  0
 40 35  2  0  0  0  0
 41 21  2  0  0  0  0
 41 33  1  0  0  0  0
 42 21  1  0  0  0  0
 42 34  2  0  0  0  0
 43 22  2  0  0  0  0
 43 29  1  0  0  0  0
 44 22  1  0  0  0  0
 44 34  1  0  0  0  0
 36 44  1  1  0  0  0
 45 27  1  0  0  0  0
 46 28  2  0  0  0  0
 30 47  1  6  0  0  0
 32 48  1  1  0  0  0
 49 35  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 59 26  1  0  0  0  0
 59 36  1  0  0  0  0
 31 60  1  6  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 18  1  0  0  0  0
 65 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

HMDB0060167
     RDKit          3D
4,8,12-Trimethyltridecanoyl-CoA
131133  0  0  0  0  0  0  0  0999 V2000
   15.4447   -0.0183   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4812   -0.8541   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603   -2.3073   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762   -0.6613    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9029   -1.4338    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4567   -1.1629    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9644    0.1960    1.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3741    0.7836    2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    1.1917    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    0.8090   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    0.6926   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.3276   -1.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9483   -0.9781   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    0.4169   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    0.0608   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    0.2112   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    1.3143   -1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.1187   -0.5424 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.7531    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.5642   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.4993   -1.8950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    1.7245   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.6385   -2.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.2074   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.9474   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    3.4588    0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    3.0823    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    3.7642    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.0019    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4950    2.5653    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.9990    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.3665    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    1.7072    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.0350    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.7378    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -1.8669   -0.4345 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9466   -1.4314   -1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -3.3239   -0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -2.1347    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706   -2.8391    0.5372 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5125   -3.6413   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -3.9437    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9585   -1.7813    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5831   -0.4789    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981    0.4601    0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2288    0.3565   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6046    0.2964   -0.6547 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0464   -0.4034   -1.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2848   -1.2073   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0317   -1.6917   -3.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2794   -1.1952   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4087   -1.3663   -4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3803   -2.2077   -5.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5172   -0.7124   -3.9229 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5334    0.0742   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4183    0.2295   -2.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2642   -0.3952   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9567   -0.4191    0.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2474   -0.1785    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9069    0.0435    1.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3180    0.9273    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2653    0.5022    4.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0735   -0.4128    4.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    1.7833    5.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6241   -0.3962    4.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026    0.4846   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954   -0.7319   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9136    0.7531   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702   -0.4782   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1126   -2.8853   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0593   -2.3786   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190   -2.7212   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8754   -0.9184    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7650    0.4416    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0180   -2.5358    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3000   -1.4751    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9246   -1.9525    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1158   -1.3990    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8069   -0.0438    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538    0.1871    3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4595    0.9556    3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.7783    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    1.4577    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.1917    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    1.6201   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   -0.1093   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652   -0.1576    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    1.6211    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    1.1373   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -1.4284   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289   -1.6655   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613   -0.8265   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584    1.4603   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -0.1985    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    0.7347   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076   -0.9823   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.1162    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.6268    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -1.5167   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.4738   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    3.5465   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.4112    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    2.9791    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    2.2959   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.8443   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.2144    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    1.4139   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    2.0535   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -0.1511    3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.1675    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -0.3543    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    2.5971    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.9934    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    2.0041    3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -0.7222    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    0.4489    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -3.8985   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0064   -4.0726    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0781   -0.3830    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633   -0.1041    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941    1.4683    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9993    1.3227   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2446   -1.4181   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7413   -2.0083   -6.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0184   -3.0313   -5.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4672    0.5681   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8853   -1.5116    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6997   -0.9953    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5653   -0.8856    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0428    2.6561    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4392    0.1290    4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
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 51 52  2  0
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 47 58  1  0
 58 59  1  0
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 61 62  1  0
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 60 45  1  0
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  1 66  1  0
  1 67  1  0
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  2 69  1  0
  3 70  1  0
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  3 72  1  0
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  7 79  1  1
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 12 89  1  6
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 15 95  1  0
 15 96  1  0
 19 97  1  0
 19 98  1  0
 20 99  1  0
 20100  1  0
 23101  1  0
 24102  1  0
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 25105  1  0
 28106  1  0
 29107  1  6
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 32109  1  0
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 33112  1  0
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 55126  1  0
 58127  1  6
 59128  1  0
 60129  1  1
 64130  1  0
 65131  1  0
M  END
Download

3D SDF for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)


  Mrv0541 05091314002D          

 65 67  0  0  0  0            999 V2000
    0.6890   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2324   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5824   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5495   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4061   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5508   28.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074   24.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7221   30.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0815   31.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   22.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193   22.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2653   28.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8350   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3872   31.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5710   29.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0189   28.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4074   23.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1409   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3010   30.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6929   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1585   29.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4074   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206   23.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784   23.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8084   31.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9684   30.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   31.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4940   30.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8350   21.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   23.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3915   29.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   22.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6929   21.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253   27.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1294   26.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9643   26.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488   26.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4238   27.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9469   26.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2969   26.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5508   27.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   25.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3515   29.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   27.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   26.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5774   27.2042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8363   27.2488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1219   26.0113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771   22.7113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  9  1  0  0  0  0
 24  3  1  6  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  4  1  6  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 19  1  1  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 20  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 17  1  4  0  0  0
 39 27  2  0  0  0  0
 40 16  1  4  0  0  0
 40 35  2  0  0  0  0
 41 21  2  0  0  0  0
 41 33  1  0  0  0  0
 42 21  1  0  0  0  0
 42 34  2  0  0  0  0
 43 22  2  0  0  0  0
 43 29  1  0  0  0  0
 44 22  1  0  0  0  0
 44 34  1  0  0  0  0
 36 44  1  1  0  0  0
 45 27  1  0  0  0  0
 46 28  2  0  0  0  0
 30 47  1  6  0  0  0
 32 48  1  1  0  0  0
 49 35  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 59 26  1  0  0  0  0
 59 36  1  0  0  0  0
 31 60  1  6  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 18  1  0  0  0  0
 65 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060167

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24-,25-,26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
ZYUOZFCHODHLHG-RKBPBJGXSA-N

> <FORMULA>
C37H66N7O17P3S

> <MOLECULAR_WEIGHT>
1005.943

> <EXACT_MASS>
1005.344873947

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
100.76450022680378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
-0.5657919227804619

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.902578921547566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206530791712274

> <JCHEM_PKA_STRONGEST_BASIC>
4.944181612278394

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
237.53410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

HMDB0060167
     RDKit          3D
4,8,12-Trimethyltridecanoyl-CoA
131133  0  0  0  0  0  0  0  0999 V2000
   15.4447   -0.0183   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4812   -0.8541   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603   -2.3073   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762   -0.6613    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9029   -1.4338    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4567   -1.1629    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9644    0.1960    1.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3741    0.7836    2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    1.1917    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    0.8090   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       1.286  43.164   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.620  40.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.955  40.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.289  40.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.167  44.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.087  44.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.287  42.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.622  42.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.954  43.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.621  43.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.288  43.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.956  43.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.623  43.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.957  42.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.292  43.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.626  42.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.291  42.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.958  43.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.628  53.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.627  46.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.415  57.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.485  58.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.620  42.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.955  42.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.289  42.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.962  53.944   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.959  42.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.290  43.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.923  59.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.399  54.462   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.369  53.318   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.627  43.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.330  59.681   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.762  57.523   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.293  42.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.629  55.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.627  44.704   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      41.491  61.213   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      22.625  43.164   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      27.960  43.164   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      42.576  58.776   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      41.008  56.618   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      38.516  59.681   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      38.255  57.203   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      23.959  40.854   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.290  44.704   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      39.931  54.302   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      31.961  42.394   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      29.293  40.854   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      35.514  51.926   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      37.575  49.637   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      35.400  49.751   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      34.064  49.531   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      32.524  52.198   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      33.501  48.554   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      30.421  48.554   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      34.628  51.634   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      31.961  47.014   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      36.123  55.476   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      37.689  51.812   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      31.961  50.094   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      36.544  50.781   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      33.294  50.864   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0      31.961  48.554   0.000  0.00  0.00           P+0
HETATM   65  S   UNK     0      18.624  42.394   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7    9   10                                                       
CONECT    8   11   12                                                       
CONECT    9    7   23                                                       
CONECT   10    7   24                                                       
CONECT   11    8   24                                                       
CONECT   12    8   25                                                       
CONECT   13   14   25                                                       
CONECT   14   13   28                                                       
CONECT   15   16   27                                                       
CONECT   16   15   40                                                       
CONECT   17   18   39                                                       
CONECT   18   17   65                                                       
CONECT   19   26   57                                                       
CONECT   20   37   58                                                       
CONECT   21   41   42                                                       
CONECT   22   43   44                                                       
CONECT   23    1    2    9                                                  
CONECT   24    3   10   11                                                  
CONECT   25    4   12   13                                                  
CONECT   26   19   31   59                                                  
CONECT   27   15   39   45                                                  
CONECT   28   14   46   65                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   47                                                  
CONECT   31   26   30   60                                                  
CONECT   32   35   37   48                                                  
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   49                                                  
CONECT   36   30   44   59                                                  
CONECT   37    5    6   20   32                                             
CONECT   38   33                                                            
CONECT   39   17   27                                                       
CONECT   40   16   35                                                       
CONECT   41   21   33                                                       
CONECT   42   21   34                                                       
CONECT   43   22   29                                                       
CONECT   44   22   34   36                                                  
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   30                                                            
CONECT   48   32                                                            
CONECT   49   35                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   19   63                                                       
CONECT   58   20   64                                                       
CONECT   59   26   36                                                       
CONECT   60   31   62                                                       
CONECT   61   63   64                                                       
CONECT   62   50   51   52   60                                             
CONECT   63   53   54   57   61                                             
CONECT   64   55   56   58   61                                             
CONECT   65   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END
Download

3D PDB for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

COMPND    HMDB0060167
HETATM    1  C1  UNL     1      15.445  -0.018  -1.851  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.481  -0.854  -1.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.560  -2.307  -1.427  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.776  -0.661   0.442  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.903  -1.434   1.338  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.457  -1.163   1.291  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.964   0.196   1.587  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.374   0.784   2.910  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.847   1.192   0.495  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.883   0.809  -0.597  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.480   0.693  -0.083  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.528   0.328  -1.231  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.948  -0.978  -1.798  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.103   0.417  -0.798  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.112   0.061  -1.871  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.715   0.211  -1.331  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.222   1.314  -1.479  1.00  0.00           O  
HETATM   18  S1  UNL     1       3.870  -1.119  -0.542  1.00  0.00           S  
HETATM   19  C17 UNL     1       2.221  -0.753   0.035  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.174  -0.564  -0.993  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.392   0.499  -1.895  1.00  0.00           N  
HETATM   22  C19 UNL     1       1.125   1.724  -1.707  1.00  0.00           C  
HETATM   23  O2  UNL     1       1.407   2.639  -2.708  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.530   2.207  -0.459  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.780   2.947  -0.784  1.00  0.00           C  
HETATM   26  N2  UNL     1      -1.351   3.459   0.409  1.00  0.00           N  
HETATM   27  C22 UNL     1      -2.400   3.082   0.970  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.757   3.764   2.161  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.271   2.002   0.487  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.495   2.565   0.131  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.553   0.999   1.614  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.304   0.367   2.132  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.261   1.707   2.761  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.493  -0.035   1.092  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.009  -0.738   0.012  1.00  0.00           O  
HETATM   36  P1  UNL     1      -5.217  -1.867  -0.434  1.00  0.00           P  
HETATM   37  O6  UNL     1      -5.947  -1.431  -1.672  1.00  0.00           O  
HETATM   38  O7  UNL     1      -4.377  -3.324  -0.754  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.202  -2.135   0.883  1.00  0.00           O  
HETATM   40  P2  UNL     1      -7.671  -2.839   0.537  1.00  0.00           P  
HETATM   41  O9  UNL     1      -7.513  -3.641  -0.759  1.00  0.00           O  
HETATM   42  O10 UNL     1      -8.016  -3.944   1.801  1.00  0.00           O  
HETATM   43  O11 UNL     1      -8.958  -1.781   0.454  1.00  0.00           O  
HETATM   44  C28 UNL     1      -8.583  -0.479   0.770  1.00  0.00           C  
HETATM   45  C29 UNL     1      -9.798   0.460   0.679  1.00  0.00           C  
HETATM   46  O12 UNL     1     -10.229   0.356  -0.640  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.605   0.296  -0.655  1.00  0.00           C  
HETATM   48  N3  UNL     1     -12.046  -0.403  -1.844  1.00  0.00           N  
HETATM   49  C31 UNL     1     -11.285  -1.207  -2.606  1.00  0.00           C  
HETATM   50  N4  UNL     1     -12.032  -1.692  -3.636  1.00  0.00           N  
HETATM   51  C32 UNL     1     -13.279  -1.195  -3.535  1.00  0.00           C  
HETATM   52  C33 UNL     1     -14.409  -1.366  -4.310  1.00  0.00           C  
HETATM   53  N5  UNL     1     -14.380  -2.208  -5.473  1.00  0.00           N  
HETATM   54  N6  UNL     1     -15.517  -0.712  -3.923  1.00  0.00           N  
HETATM   55  C34 UNL     1     -15.533   0.074  -2.832  1.00  0.00           C  
HETATM   56  N7  UNL     1     -14.418   0.230  -2.086  1.00  0.00           N  
HETATM   57  C35 UNL     1     -13.264  -0.395  -2.411  1.00  0.00           C  
HETATM   58  C36 UNL     1     -11.957  -0.419   0.602  1.00  0.00           C  
HETATM   59  O13 UNL     1     -13.247  -0.179   1.043  1.00  0.00           O  
HETATM   60  C37 UNL     1     -10.907   0.043   1.572  1.00  0.00           C  
HETATM   61  O14 UNL     1     -11.318   0.927   2.504  1.00  0.00           O  
HETATM   62  P3  UNL     1     -11.265   0.502   4.086  1.00  0.00           P  
HETATM   63  O15 UNL     1     -10.074  -0.413   4.302  1.00  0.00           O  
HETATM   64  O16 UNL     1     -11.086   1.783   5.161  1.00  0.00           O  
HETATM   65  O17 UNL     1     -12.624  -0.396   4.597  1.00  0.00           O  
HETATM   66  H1  UNL     1      14.903   0.485  -2.667  1.00  0.00           H  
HETATM   67  H2  UNL     1      16.195  -0.732  -2.270  1.00  0.00           H  
HETATM   68  H3  UNL     1      15.914   0.753  -1.223  1.00  0.00           H  
HETATM   69  H4  UNL     1      13.470  -0.478  -1.226  1.00  0.00           H  
HETATM   70  H5  UNL     1      15.113  -2.885  -0.683  1.00  0.00           H  
HETATM   71  H6  UNL     1      15.059  -2.379  -2.412  1.00  0.00           H  
HETATM   72  H7  UNL     1      13.519  -2.721  -1.491  1.00  0.00           H  
HETATM   73  H8  UNL     1      15.875  -0.918   0.634  1.00  0.00           H  
HETATM   74  H9  UNL     1      14.765   0.442   0.642  1.00  0.00           H  
HETATM   75  H10 UNL     1      14.018  -2.536   1.030  1.00  0.00           H  
HETATM   76  H11 UNL     1      14.300  -1.475   2.398  1.00  0.00           H  
HETATM   77  H12 UNL     1      11.925  -1.952   1.893  1.00  0.00           H  
HETATM   78  H13 UNL     1      12.116  -1.399   0.228  1.00  0.00           H  
HETATM   79  H14 UNL     1      10.807  -0.044   1.849  1.00  0.00           H  
HETATM   80  H15 UNL     1      11.954   0.187   3.768  1.00  0.00           H  
HETATM   81  H16 UNL     1      13.460   0.956   3.013  1.00  0.00           H  
HETATM   82  H17 UNL     1      11.890   1.778   2.987  1.00  0.00           H  
HETATM   83  H18 UNL     1      12.820   1.458   0.007  1.00  0.00           H  
HETATM   84  H19 UNL     1      11.516   2.192   0.928  1.00  0.00           H  
HETATM   85  H20 UNL     1      10.931   1.620  -1.360  1.00  0.00           H  
HETATM   86  H21 UNL     1      11.234  -0.109  -1.083  1.00  0.00           H  
HETATM   87  H22 UNL     1       9.365  -0.158   0.626  1.00  0.00           H  
HETATM   88  H23 UNL     1       9.203   1.621   0.422  1.00  0.00           H  
HETATM   89  H24 UNL     1       8.713   1.137  -1.993  1.00  0.00           H  
HETATM   90  H25 UNL     1       8.191  -1.428  -2.474  1.00  0.00           H  
HETATM   91  H26 UNL     1       9.229  -1.666  -0.969  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.861  -0.827  -2.411  1.00  0.00           H  
HETATM   93  H28 UNL     1       6.858   1.460  -0.483  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.898  -0.199   0.124  1.00  0.00           H  
HETATM   95  H30 UNL     1       6.254   0.735  -2.730  1.00  0.00           H  
HETATM   96  H31 UNL     1       6.208  -0.982  -2.212  1.00  0.00           H  
HETATM   97  H32 UNL     1       2.280   0.116   0.748  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.898  -1.627   0.670  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.112  -1.517  -1.601  1.00  0.00           H  
HETATM  100  H35 UNL     1       0.184  -0.474  -0.464  1.00  0.00           H  
HETATM  101  H36 UNL     1       1.801   3.547  -2.572  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.324   1.411   0.272  1.00  0.00           H  
HETATM  103  H38 UNL     1       1.204   2.979   0.002  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.420   2.296  -1.378  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.443   3.844  -1.384  1.00  0.00           H  
HETATM  106  H41 UNL     1      -2.070   4.214   2.728  1.00  0.00           H  
HETATM  107  H42 UNL     1      -2.826   1.414  -0.321  1.00  0.00           H  
HETATM  108  H43 UNL     1      -4.985   2.054  -0.549  1.00  0.00           H  
HETATM  109  H44 UNL     1      -2.518  -0.151   3.078  1.00  0.00           H  
HETATM  110  H45 UNL     1      -1.566   1.167   2.397  1.00  0.00           H  
HETATM  111  H46 UNL     1      -1.866  -0.354   1.405  1.00  0.00           H  
HETATM  112  H47 UNL     1      -4.816   2.597   2.410  1.00  0.00           H  
HETATM  113  H48 UNL     1      -4.941   0.993   3.289  1.00  0.00           H  
HETATM  114  H49 UNL     1      -3.496   2.004   3.505  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.727  -0.722   1.947  1.00  0.00           H  
HETATM  116  H51 UNL     1      -5.444   0.449   0.766  1.00  0.00           H  
HETATM  117  H52 UNL     1      -4.890  -3.898  -1.366  1.00  0.00           H  
HETATM  118  H53 UNL     1      -9.006  -4.073   1.842  1.00  0.00           H  
HETATM  119  H54 UNL     1      -8.078  -0.383   1.752  1.00  0.00           H  
HETATM  120  H55 UNL     1      -7.863  -0.104   0.008  1.00  0.00           H  
HETATM  121  H56 UNL     1      -9.394   1.468   0.885  1.00  0.00           H  
HETATM  122  H57 UNL     1     -11.999   1.323  -0.734  1.00  0.00           H  
HETATM  123  H58 UNL     1     -10.245  -1.418  -2.406  1.00  0.00           H  
HETATM  124  H59 UNL     1     -13.741  -2.008  -6.249  1.00  0.00           H  
HETATM  125  H60 UNL     1     -15.018  -3.031  -5.526  1.00  0.00           H  
HETATM  126  H61 UNL     1     -16.467   0.568  -2.582  1.00  0.00           H  
HETATM  127  H62 UNL     1     -11.885  -1.512   0.404  1.00  0.00           H  
HETATM  128  H63 UNL     1     -13.700  -0.995   1.394  1.00  0.00           H  
HETATM  129  H64 UNL     1     -10.565  -0.886   2.121  1.00  0.00           H  
HETATM  130  H65 UNL     1     -11.043   2.656   4.687  1.00  0.00           H  
HETATM  131  H66 UNL     1     -13.439   0.129   4.564  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   69
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    9   79
CONECT    8   80   81   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   14   89
CONECT   13   90   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   97   98
CONECT   20   21   99  100
CONECT   21   22   22
CONECT   22   23   24
CONECT   23  101
CONECT   24   25  102  103
CONECT   25   26  104  105
CONECT   26   27   27
CONECT   27   28   29
CONECT   28  106
CONECT   29   30   31  107
CONECT   30  108
CONECT   31   32   33   34
CONECT   32  109  110  111
CONECT   33  112  113  114
CONECT   34   35  115  116
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  117
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  118
CONECT   43   44
CONECT   44   45  119  120
CONECT   45   46   60  121
CONECT   46   47
CONECT   47   48   58  122
CONECT   48   49   57
CONECT   49   50   50  123
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53  124  125
CONECT   54   55   55
CONECT   55   56  126
CONECT   56   57   57
CONECT   58   59   60  127
CONECT   59  128
CONECT   60   61  129
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  130
CONECT   65  131
END
Download

SMILES for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0060167 (4,8,12-Trimethyltridecanoyl-CoA)

InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24-,25-,26-,30-,31-,32+,36-/m1/s1
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SynonymsNot Available
Chemical FormulaC37H66N7O17P3S
Average Molecular Weight1005.943
Monoisotopic Molecular Weight1005.344873947
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(4R,8R)-4,8,12-trimethyltridecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24-,25-,26-,30-,31-,32+,36-/m1/s1
InChI KeyZYUOZFCHODHLHG-RKBPBJGXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a 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 fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • N-substituted imidazole
  • Pyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Imidolactam
  • Organic phosphoric acid derivative
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Primary amine
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 Solubility2.73 g/LALOGPS
logP2.39ALOGPS
logP-0.57ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity237.53 m³·mol⁻¹ChemAxon
Polarizability100.76 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-2H]-297.60830932474
DeepCCS[M+Na]+271.29130932474
AllCCS[M+H]+295.532859911
AllCCS[M+H-H2O]+296.032859911
AllCCS[M+NH4]+295.032859911
AllCCS[M+Na]+294.832859911
AllCCS[M-H]-286.132859911
AllCCS[M+Na-2H]-292.332859911
AllCCS[M+HCOO]-299.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 10V, Positive-QTOFsplash10-000i-2809000202-faacde3cd3e025f1f6142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 20V, Positive-QTOFsplash10-000i-1917100000-dd1478673b27550475c82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1904000000-c7672d30435f6bb774b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 10V, Negative-QTOFsplash10-0far-8971344503-40e186c088d5b59187ee2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 20V, Negative-QTOFsplash10-001i-3920201000-09282c2c05415f29353c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8,12-Trimethyltridecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-51dc7aac449e21ac834f2017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769860
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDTMTRDCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.