Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:11 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012470

Secondary Accession Numbers

HMDB12470

Metabolite Identification

Common Name

(2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA

Description

(2S,6R,10R)-trimethyl-2E-hendecenoyl-CoA is an acyl-CoA with (2S,6R,10R)-trimethyl-2E-hendecenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP.

Structure

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


  Mrv1652305171805142D          

 63 65  0  0  0  0            999 V2000
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 46 41  1  0  0  0  0
 54 50  1  0  0  0  0
 58 53  1  0  0  0  0
 60 34  1  0  0  0  0
 61 37  1  0  0  0  0
 62 48  1  0  0  0  0
 63 48  1  0  0  0  0
M  END

HMDB0012470
     RDKit          3D
(2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
    8.1404    1.3355   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.6092   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -0.5211   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.4392   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.6901   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.4991   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.5636   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -0.8562    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427   -1.5207    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   -1.9120    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588   -0.8874    2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177   -0.0654    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.0118    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.2541   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    0.6753   -2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    2.7899   -3.8761 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    3.4341   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    3.8153   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.7594   -1.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.7872   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.8819   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.6574   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.2749   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.3200   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.8844    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.8565    2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.5146    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    1.4946    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.4883    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.9949    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.2441    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -0.7563    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.7490    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.0971    0.8690 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8531   -4.3989    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -3.1733    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -2.8841   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -3.2752    0.4297 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1981   -3.8900    1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -4.3479   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -1.8536    0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396   -2.1675    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.8973    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -0.4189    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6847    0.0022    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9666    1.1880    1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0702    2.0610    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7081    3.0529   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304    2.8472    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0955    3.5696   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    4.7632   -1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3337    3.0837   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4667    1.9430    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215    1.2417    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    1.6899    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -1.2106    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407   -2.3188    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170   -1.2780   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -2.5104   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9303   -2.3234   -2.0591 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.9750   -3.6060   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1952   -1.0640   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4996   -1.7879   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.2574   -4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    1.6224   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    0.7026   -5.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813   -0.8410   -3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -2.4673   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -1.2429   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -2.1846   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.5009   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -0.1143    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    1.0621   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    1.4130   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.2039   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645   -1.5081    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    0.1130    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269   -2.4881    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761   -0.9807   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -2.7244    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5071   -2.4999    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262   -1.4543    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0802    0.9836    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    0.0909    4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659   -0.5365    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -0.6611    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724    0.5179    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095    0.7462    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.6952   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    4.3445   -4.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    4.6085   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    4.4016   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    2.6588   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.0749   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.0381    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0757    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.7437   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.3746   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4982    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.2007   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    2.0802    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    0.3799    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.9134    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.1785    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5497    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.0246    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.5743    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.0540    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -4.0178   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489   -4.8721   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   -2.6469   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -2.8931    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1118   -0.2056   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.1227    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848    1.9207    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2556    4.7478   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4416    5.6535   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4954    1.6136    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5567   -1.0437    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -2.6263    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3671   -0.4882   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6781   -0.8873   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0065   -2.5005   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 45114  1  0
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  0
 57120  1  0
 58121  1  0
 62122  1  0
 63123  1  0
M  END


  Mrv1652305171805142D          

 63 65  0  0  0  0            999 V2000
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 46 41  1  0  0  0  0
 54 50  1  0  0  0  0
 58 53  1  0  0  0  0
 60 34  1  0  0  0  0
 61 37  1  0  0  0  0
 62 48  1  0  0  0  0
 63 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h12,19-22,24,27-29,33,44-45H,7-11,13-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)

> <INCHI_KEY>
IBMCVYHEOHFMLP-UHFFFAOYSA-N

> <FORMULA>
C35H60N7O17P3S

> <MOLECULAR_WEIGHT>
975.88

> <EXACT_MASS>
975.297925668

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
94.93120833255742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-0.423788441147963

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
228.19050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012470
     RDKit          3D
(2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
    8.1404    1.3355   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.6092   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -0.5211   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.4392   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.6901   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.4991   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.5636   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -0.8562    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427   -1.5207    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   -1.9120    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588   -0.8874    2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177   -0.0654    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.0118    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.2541   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    0.6753   -2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    2.7899   -3.8761 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    3.4341   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    3.8153   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.7594   -1.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.7872   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.8819   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.6574   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.2749   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.3200   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.8844    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.8565    2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.5146    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    1.4946    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.4883    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.9949    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.2441    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -0.7563    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.7490    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.0971    0.8690 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8531   -4.3989    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -3.1733    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -2.8841   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -3.2752    0.4297 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1981   -3.8900    1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -4.3479   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -1.8536    0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396   -2.1675    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.8973    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -0.4189    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6847    0.0022    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9666    1.1880    1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0702    2.0610    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7081    3.0529   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304    2.8472    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0955    3.5696   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    4.7632   -1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3337    3.0837   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4667    1.9430    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215    1.2417    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    1.6899    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -1.2106    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407   -2.3188    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170   -1.2780   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -2.5104   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9303   -2.3234   -2.0591 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.9750   -3.6060   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1952   -1.0640   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4996   -1.7879   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.2574   -4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    1.6224   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    0.7026   -5.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813   -0.8410   -3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -2.4673   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -1.2429   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -2.1846   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.5009   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -0.1143    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    1.0621   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    1.4130   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.2039   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645   -1.5081    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    0.1130    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269   -2.4881    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761   -0.9807   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -2.7244    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5071   -2.4999    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262   -1.4543    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0802    0.9836    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    0.0909    4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659   -0.5365    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -0.6611    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724    0.5179    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095    0.7462    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.6952   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    4.3445   -4.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    4.6085   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    4.4016   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    2.6588   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.0749   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.0381    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0757    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.7437   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.3746   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4982    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.2007   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    2.0802    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    0.3799    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.9134    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.1785    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5497    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.0246    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.5743    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.0540    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -4.0178   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489   -4.8721   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   -2.6469   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -2.8931    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1118   -0.2056   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.1227    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848    1.9207    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2556    4.7478   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4416    5.6535   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4954    1.6136    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5567   -1.0437    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -2.6263    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3671   -0.4882   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6781   -0.8873   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0065   -2.5005   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 45114  1  0
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  0
 57120  1  0
 58121  1  0
 62122  1  0
 63123  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -35.815  -3.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -34.481  -3.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -33.147  -3.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.481  -1.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.147  -0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.147   0.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.814   1.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -30.480   0.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -31.814   3.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.480   3.784   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.480   5.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.146   6.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -27.813   5.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -30.480   8.404   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0     -27.813   8.404   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0     -26.479   7.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -25.145   8.404   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -23.812   7.634   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -22.478   8.404   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -22.478   9.944   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -21.144   7.634   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.811   8.404   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -18.477   7.634   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -17.143   8.404   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.143   9.944   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.810   7.634   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -15.810   6.094   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.476   8.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.706   7.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.246   9.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.142   9.174   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.809   8.404   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0     -10.475   9.174   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      -9.705   7.840   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.141   9.944   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      -7.807   9.174   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      -8.577   7.840   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.474   8.404   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.140   9.174   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.806   8.404   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.400   9.030   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.369   7.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.139   6.552   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.513   5.145   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.645   6.872   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.790   5.842   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -6.255   6.318   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -5.779   7.782   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       0.162   8.047   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.193   6.902   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       2.600   7.529   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.439   9.060   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.932   9.380   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       0.457  10.845   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.487  11.989   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       2.993  11.669   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.469  10.205   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       4.976   9.884   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0     -11.245  10.507   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.037  10.507   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -6.730   4.853   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.719   6.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   60                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39   61                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   41                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   62   63                                             
CONECT   49   48                                                            
CONECT   50   43   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   50                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   53                                                  
CONECT   59   58                                                            
CONECT   60   34                                                            
CONECT   61   37                                                            
CONECT   62   48                                                            
CONECT   63   48                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0012470
HETATM    1  C1  UNL     1       8.140   1.335  -4.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.355   0.609  -3.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.826  -0.521  -3.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.310  -1.439  -2.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.248  -1.690  -1.008  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.616  -0.499  -0.212  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.322   0.564  -0.964  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.482  -0.856   1.001  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.743  -1.521   0.595  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.613  -1.912   1.712  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.159  -0.887   2.627  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.218  -0.065   3.417  1.00  0.00           C  
HETATM   13  C13 UNL     1      13.186   0.012   1.899  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.116   1.254  -3.187  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.431   0.675  -2.340  1.00  0.00           O  
HETATM   16  S1  UNL     1       5.668   2.790  -3.876  1.00  0.00           S  
HETATM   17  C15 UNL     1       4.101   3.434  -3.412  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.001   3.815  -1.968  1.00  0.00           C  
HETATM   19  N1  UNL     1       4.037   2.759  -1.032  1.00  0.00           N  
HETATM   20  C17 UNL     1       2.987   1.787  -1.012  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.043   1.882  -1.821  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.000   0.657  -0.041  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.842  -0.275  -0.270  1.00  0.00           C  
HETATM   24  N2  UNL     1       0.556   0.320  -0.126  1.00  0.00           N  
HETATM   25  C20 UNL     1       0.134   0.884   1.104  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.916   0.856   2.086  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.196   1.515   1.304  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.829   1.495   0.036  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.004   0.488   2.122  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.384   0.995   2.403  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.292   0.244   3.419  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.029  -0.756   1.261  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.736  -1.749   1.905  1.00  0.00           O  
HETATM   34  P1  UNL     1      -2.717  -3.097   0.869  1.00  0.00           P  
HETATM   35  O6  UNL     1      -2.853  -4.399   1.610  1.00  0.00           O  
HETATM   36  O7  UNL     1      -1.225  -3.173   0.044  1.00  0.00           O  
HETATM   37  O8  UNL     1      -3.932  -2.884  -0.273  1.00  0.00           O  
HETATM   38  P2  UNL     1      -5.411  -3.275   0.430  1.00  0.00           P  
HETATM   39  O9  UNL     1      -5.198  -3.890   1.781  1.00  0.00           O  
HETATM   40  O10 UNL     1      -6.201  -4.348  -0.615  1.00  0.00           O  
HETATM   41  O11 UNL     1      -6.321  -1.854   0.493  1.00  0.00           O  
HETATM   42  C26 UNL     1      -7.640  -2.167   0.168  1.00  0.00           C  
HETATM   43  C27 UNL     1      -8.491  -0.897   0.211  1.00  0.00           C  
HETATM   44  O12 UNL     1      -8.389  -0.419   1.513  1.00  0.00           O  
HETATM   45  C28 UNL     1      -9.685   0.002   1.881  1.00  0.00           C  
HETATM   46  N3  UNL     1      -9.967   1.188   1.118  1.00  0.00           N  
HETATM   47  C29 UNL     1      -9.070   2.061   0.586  1.00  0.00           C  
HETATM   48  N4  UNL     1      -9.708   3.053  -0.062  1.00  0.00           N  
HETATM   49  C30 UNL     1     -11.030   2.847   0.034  1.00  0.00           C  
HETATM   50  C31 UNL     1     -12.095   3.570  -0.454  1.00  0.00           C  
HETATM   51  N5  UNL     1     -11.934   4.763  -1.206  1.00  0.00           N  
HETATM   52  N6  UNL     1     -13.334   3.084  -0.178  1.00  0.00           N  
HETATM   53  C32 UNL     1     -13.467   1.943   0.543  1.00  0.00           C  
HETATM   54  N7  UNL     1     -12.421   1.242   1.017  1.00  0.00           N  
HETATM   55  C33 UNL     1     -11.179   1.690   0.766  1.00  0.00           C  
HETATM   56  C34 UNL     1     -10.485  -1.211   1.385  1.00  0.00           C  
HETATM   57  O13 UNL     1     -10.041  -2.319   2.077  1.00  0.00           O  
HETATM   58  C35 UNL     1      -9.917  -1.278  -0.040  1.00  0.00           C  
HETATM   59  O14 UNL     1     -10.090  -2.510  -0.605  1.00  0.00           O  
HETATM   60  P3  UNL     1     -10.930  -2.323  -2.059  1.00  0.00           P  
HETATM   61  O15 UNL     1     -10.975  -3.606  -2.853  1.00  0.00           O  
HETATM   62  O16 UNL     1     -10.195  -1.064  -2.920  1.00  0.00           O  
HETATM   63  O17 UNL     1     -12.500  -1.788  -1.646  1.00  0.00           O  
HETATM   64  H1  UNL     1       8.517   2.257  -4.218  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.416   1.622  -5.492  1.00  0.00           H  
HETATM   66  H3  UNL     1       8.924   0.703  -5.109  1.00  0.00           H  
HETATM   67  H4  UNL     1       8.781  -0.841  -3.691  1.00  0.00           H  
HETATM   68  H5  UNL     1       7.260  -2.467  -2.690  1.00  0.00           H  
HETATM   69  H6  UNL     1       6.282  -1.243  -1.818  1.00  0.00           H  
HETATM   70  H7  UNL     1       9.153  -2.185  -1.471  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.792  -2.501  -0.396  1.00  0.00           H  
HETATM   72  H9  UNL     1       7.663  -0.114   0.255  1.00  0.00           H  
HETATM   73  H10 UNL     1      10.116   1.062  -0.312  1.00  0.00           H  
HETATM   74  H11 UNL     1       8.620   1.413  -1.190  1.00  0.00           H  
HETATM   75  H12 UNL     1       9.804   0.204  -1.869  1.00  0.00           H  
HETATM   76  H13 UNL     1       8.865  -1.508   1.644  1.00  0.00           H  
HETATM   77  H14 UNL     1       9.602   0.113   1.538  1.00  0.00           H  
HETATM   78  H15 UNL     1      10.427  -2.488   0.080  1.00  0.00           H  
HETATM   79  H16 UNL     1      11.276  -0.981  -0.228  1.00  0.00           H  
HETATM   80  H17 UNL     1      11.081  -2.724   2.314  1.00  0.00           H  
HETATM   81  H18 UNL     1      12.507  -2.500   1.313  1.00  0.00           H  
HETATM   82  H19 UNL     1      12.826  -1.454   3.359  1.00  0.00           H  
HETATM   83  H20 UNL     1      11.080   0.984   3.075  1.00  0.00           H  
HETATM   84  H21 UNL     1      11.723   0.091   4.438  1.00  0.00           H  
HETATM   85  H22 UNL     1      10.266  -0.536   3.664  1.00  0.00           H  
HETATM   86  H23 UNL     1      13.898  -0.661   1.358  1.00  0.00           H  
HETATM   87  H24 UNL     1      13.772   0.518   2.689  1.00  0.00           H  
HETATM   88  H25 UNL     1      12.709   0.746   1.254  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.248   2.695  -3.620  1.00  0.00           H  
HETATM   90  H27 UNL     1       3.875   4.345  -4.068  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.777   4.609  -1.750  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.030   4.402  -1.816  1.00  0.00           H  
HETATM   93  H30 UNL     1       4.805   2.659  -0.350  1.00  0.00           H  
HETATM   94  H31 UNL     1       3.937   0.075  -0.115  1.00  0.00           H  
HETATM   95  H32 UNL     1       2.971   1.038   1.002  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.923  -1.076   0.507  1.00  0.00           H  
HETATM   97  H34 UNL     1       1.934  -0.744  -1.281  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.145   0.375  -0.914  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.172   2.498   1.762  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.488   2.201  -0.540  1.00  0.00           H  
HETATM  101  H38 UNL     1      -3.474   2.080   2.168  1.00  0.00           H  
HETATM  102  H39 UNL     1      -4.159   0.380   1.910  1.00  0.00           H  
HETATM  103  H40 UNL     1      -3.610   0.913   3.505  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.733   1.178   3.699  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.553  -0.550   3.290  1.00  0.00           H  
HETATM  106  H43 UNL     1      -2.017   0.025   4.253  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.524  -0.574   0.288  1.00  0.00           H  
HETATM  108  H45 UNL     1      -0.985  -1.054   1.025  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.256  -4.018  -0.482  1.00  0.00           H  
HETATM  110  H47 UNL     1      -6.849  -4.872  -0.075  1.00  0.00           H  
HETATM  111  H48 UNL     1      -7.666  -2.647  -0.834  1.00  0.00           H  
HETATM  112  H49 UNL     1      -7.997  -2.893   0.937  1.00  0.00           H  
HETATM  113  H50 UNL     1      -8.112  -0.206  -0.552  1.00  0.00           H  
HETATM  114  H51 UNL     1      -9.748   0.123   2.959  1.00  0.00           H  
HETATM  115  H52 UNL     1      -7.985   1.921   0.704  1.00  0.00           H  
HETATM  116  H53 UNL     1     -11.256   4.748  -1.995  1.00  0.00           H  
HETATM  117  H54 UNL     1     -12.442   5.653  -1.028  1.00  0.00           H  
HETATM  118  H55 UNL     1     -14.495   1.614   0.725  1.00  0.00           H  
HETATM  119  H56 UNL     1     -11.557  -1.044   1.406  1.00  0.00           H  
HETATM  120  H57 UNL     1     -10.764  -2.626   2.706  1.00  0.00           H  
HETATM  121  H58 UNL     1     -10.367  -0.488  -0.663  1.00  0.00           H  
HETATM  122  H59 UNL     1     -10.678  -0.887  -3.767  1.00  0.00           H  
HETATM  123  H60 UNL     1     -13.007  -2.501  -1.177  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    3   14
CONECT    3    4   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7    8   72
CONECT    7   73   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   13   82
CONECT   12   83   84   85
CONECT   13   86   87   88
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93
CONECT   20   21   21   22
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   98
CONECT   25   26   26   27
CONECT   27   28   29   99
CONECT   28  100
CONECT   29   30   31   32
CONECT   30  101  102  103
CONECT   31  104  105  106
CONECT   32   33  107  108
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  109
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  110
CONECT   41   42
CONECT   42   43  111  112
CONECT   43   44   58  113
CONECT   44   45
CONECT   45   46   56  114
CONECT   46   47   55
CONECT   47   48   48  115
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  116  117
CONECT   52   53   53
CONECT   53   54  118
CONECT   54   55   55
CONECT   56   57   58  119
CONECT   57  120
CONECT   58   59  121
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  122
CONECT   63  123
END

HMDB0012470
     RDKit          3D
(2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA
123125  0  0  0  0  0  0  0  0999 V2000
    8.1404    1.3355   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.6092   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -0.5211   -3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.4392   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -1.6901   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162   -0.4991   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.5636   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -0.8562    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427   -1.5207    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   -1.9120    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588   -0.8874    2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177   -0.0654    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.0118    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.2541   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    0.6753   -2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    2.7899   -3.8761 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    3.4341   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    3.8153   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.7594   -1.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.7872   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.8819   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.6574   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.2749   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.3200   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.8844    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.8565    2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.5146    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    1.4946    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.4883    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.9949    2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    0.2441    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -0.7563    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.7490    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -3.0971    0.8690 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8531   -4.3989    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -3.1733    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -2.8841   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -3.2752    0.4297 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1981   -3.8900    1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -4.3479   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -1.8536    0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6396   -2.1675    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.8973    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -0.4189    1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6847    0.0022    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9666    1.1880    1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0702    2.0610    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7081    3.0529   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304    2.8472    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0955    3.5696   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    4.7632   -1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3337    3.0837   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4667    1.9430    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215    1.2417    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    1.6899    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -1.2106    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407   -2.3188    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170   -1.2780   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -2.5104   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9303   -2.3234   -2.0591 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.9750   -3.6060   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1952   -1.0640   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4996   -1.7879   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.2574   -4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    1.6224   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    0.7026   -5.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813   -0.8410   -3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -2.4673   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -1.2429   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -2.1846   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.5009   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -0.1143    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    1.0621   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    1.4130   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.2039   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645   -1.5081    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    0.1130    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269   -2.4881    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761   -0.9807   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -2.7244    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5071   -2.4999    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262   -1.4543    3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0802    0.9836    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    0.0909    4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659   -0.5365    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -0.6611    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724    0.5179    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095    0.7462    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    2.6952   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    4.3445   -4.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    4.6085   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    4.4016   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    2.6588   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.0749   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.0381    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0757    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.7437   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.3746   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4982    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.2007   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    2.0802    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    0.3799    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.9134    3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.1785    3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5497    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.0246    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.5743    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.0540    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -4.0178   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489   -4.8721   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   -2.6469   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -2.8931    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1118   -0.2056   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7477    0.1227    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848    1.9207    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2556    4.7478   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4416    5.6535   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4954    1.6136    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5567   -1.0437    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7643   -2.6263    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3671   -0.4882   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6781   -0.8873   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0065   -2.5005   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 45 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 43  1  0
 55 46  1  0
 55 49  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 13 88  1  0
 17 89  1  0
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  0
 22 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 27 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 36109  1  0
 40110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 45114  1  0
 47115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 56119  1  0
 57120  1  0
 58121  1  0
 62122  1  0
 63123  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2,6R,10)-Trimethyl-(2E)-undecenoyl-CoA	HMDB
(2,6R,10)-Trimethyl-(2E)-undecenoyl-coenzyme A	HMDB
(2E,6R)-2,6,10-Trimethylhendecenoyl-CoA	HMDB
(2E,6R)-2,6,10-Trimethylhendecenoyl-coenzyme A	HMDB
(2E,6R)-2,6,10-Trimethylundecanoyl-CoA	HMDB
(2E,6R)-2,6,10-Trimethylundecanoyl-coenzyme A	HMDB
(6R)-Trimethyl-trans-2-hendecenoyl-CoA	HMDB
(6R)-Trimethyl-trans-2-hendecenoyl-coenzyme A	HMDB
4-({[({[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-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[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-[(2,6,10-trimethylundec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[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-[(2,6,10-trimethylundec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	HMDB

Chemical Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Molecular Weight

975.88

Monoisotopic Molecular Weight

975.297925668

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C35H60N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h12,19-22,24,27-29,33,44-45H,7-11,13-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)

InChI Key

IBMCVYHEOHFMLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monoterpenoid
Monosaccharide phosphate
Pentose monosaccharide
6-aminopurine
Bicyclic monoterpenoid
Aromatic monoterpenoid
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Imidolactam
Alkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Monosaccharide
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Oxolane
Secondary alcohol
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Primary amine
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012470)
Membrane (HMDB: HMDB0012470)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.39 g/L	ALOGPS
logP	1.53	ALOGPS
logP	-0.42	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	228.19 m³·mol⁻¹	ChemAxon
Polarizability	94.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.207	30932474
DeepCCS	[M-H]-	242.382	30932474
DeepCCS	[M-2H]-	276.166	30932474
DeepCCS	[M+Na]+	249.942	30932474
AllCCS	[M+H]+	289.6	32859911
AllCCS	[M+H-H2O]+	290.1	32859911
AllCCS	[M+NH4]+	289.1	32859911
AllCCS	[M+Na]+	288.9	32859911
AllCCS	[M-H]-	280.1	32859911
AllCCS	[M+Na-2H]-	286.0	32859911
AllCCS	[M+HCOO]-	292.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101102-6b7a90551bf43d5232d5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 20V, Positive-QTOF	splash10-000i-0941300000-e5843b653bd5d9d18b7b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-df1dcba5dc089c73b67f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 10V, Negative-QTOF	splash10-0a59-4891342705-a0836a264e29836c8e90	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 20V, Negative-QTOF	splash10-001i-3911100000-99bb93585fe3f1ab979b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-ff02e9a652f04cd0960f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-6c797449f29b72b6e3b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 20V, Negative-QTOF	splash10-05i0-4130202209-39506d3d5f3aadd1655f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 40V, Negative-QTOF	splash10-05r9-4103604914-8d046acd3b0ae96df9dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 10V, Positive-QTOF	splash10-004i-1000000009-c61d918265004dacae7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 20V, Positive-QTOF	splash10-0kui-6500000439-26c6fca7b94ff3b55f1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA 40V, Positive-QTOF	splash10-014i-0001900000-7cf1c684f5ec8daea201	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029080

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-9439

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76043714

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5941

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA (HMDB0012470)

MOL for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

3D MOL for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

3D SDF for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

3D-SDF for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

PDB for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

3D PDB for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

SMILES for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

INCHI for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

Structure for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

3D Structure for HMDB0012470 ((2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra