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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:53 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031089

Secondary Accession Numbers

HMDB31089

Metabolite Identification

Common Name

Glycerol triundecanoate

Description

Glycerol triundecanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Glycerol triundecanoate.

Structure

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


  Mrv0541 05061305432D          

 42 41  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 31  1  0  0  0  0
 40 34  1  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
M  END

HMDB0031089
     RDKit          3D
Glycerol triundecanoate
110109  0  0  0  0  0  0  0  0999 V2000
    6.8978    2.0671   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    2.1200   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    3.2036    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    4.6050   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    5.0672   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    5.0311   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    5.4519   -3.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    5.4705   -3.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    4.1573   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    2.9971   -4.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    1.7488   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    1.3125   -4.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    1.0611   -2.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.0841   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -0.0535   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.2812   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.4664   -2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -3.6829   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -3.6215   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -4.9719   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -6.1418   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -6.2124   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -7.4101   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -7.3805    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -8.6195    2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -8.6494    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -7.4330    4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -7.4064    4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -8.6719    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.0453   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    2.0363   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.8603   -2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.2080   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    2.9960   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7828   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    2.6043   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    3.8456    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624    3.6735    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    4.9414    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    5.2553    2.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    4.1444    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.5373    4.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    2.4970   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.9753   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    2.4495   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    2.0786   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    1.1432   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    3.0962   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.0866    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    4.7752    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    5.2774    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    6.1739   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026    4.6299   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    5.8238   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    4.0948   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    6.5060   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8606   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    6.2018   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    5.8832   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    4.2756   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    3.9449   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.7684   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.1225   -5.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.9219   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.3561   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.0113   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.1516   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.3245   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -5.1107   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -5.0775   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -7.1127   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -6.1702   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -6.3596   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -5.3258   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -8.3274   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0641   -7.3807    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9681   -9.5514    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -7.5100    5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.5019    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -7.3079    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -6.5556    5.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -8.9212    5.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -9.5066    4.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -8.4240    5.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    4.1534   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    3.3013   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    2.0664    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    3.8764    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    3.5979   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    1.8443   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    2.4285   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.7314   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2776    3.9545    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995    3.5320   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8425    3.6791    4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    4.9858    5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
M  END


  Mrv0541 05061305432D          

 42 41  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 31  1  0  0  0  0
 40 34  1  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031089

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3

> <INCHI_KEY>
MBXVIRZWSHICAV-UHFFFAOYSA-N

> <FORMULA>
C36H68O6

> <MOLECULAR_WEIGHT>
596.9215

> <EXACT_MASS>
596.501589908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21031125774545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(undecanoyloxy)propan-2-yl undecanoate

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
12.255617709333332

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
172.27530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triundecanoin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031089
     RDKit          3D
Glycerol triundecanoate
110109  0  0  0  0  0  0  0  0999 V2000
    6.8978    2.0671   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    2.1200   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    3.2036    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    4.6050   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    5.0672   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    5.0311   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    5.4519   -3.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    5.4705   -3.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    4.1573   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    2.9971   -4.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    1.7488   -4.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    1.3125   -4.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    1.0611   -2.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.0841   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -0.0535   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.2812   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -2.4664   -2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -3.6829   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -3.6215   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -4.9719   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -6.1418   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -6.2124   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -7.4101   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -7.3805    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -8.6195    2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -8.6494    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -7.4330    4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -7.4064    4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -8.6719    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    1.0453   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    2.0363   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.8603   -2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.2080   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    2.9960   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7828   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    2.6043   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    3.8456    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624    3.6735    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    4.9414    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    5.2553    2.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    4.1444    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.5373    4.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    2.4970   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.9753   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    2.4495   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    2.0786   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    1.1432   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    3.0962   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.0866    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395    4.7752    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    5.2774    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    6.1739   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026    4.6299   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    5.8238   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    4.0948   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    6.5060   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8606   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    6.2018   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    5.8832   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    4.2756   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    3.9449   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.7684   -4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.1225   -5.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.9219   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.3561   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.0113   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.1516   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.3245   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -5.1107   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -5.0775   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -7.1127   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -6.1702   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -6.3596   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -5.3258   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -8.3274   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -7.4287    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -6.4411    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -7.3807    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -8.6680    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -9.4867    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -8.7504    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -9.5514    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -7.5100    5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -6.5019    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -7.3079    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -6.5556    5.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -8.9212    5.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -9.5066    4.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -8.4240    5.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    4.1534   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    3.3013   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    2.0664    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    3.8764    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    3.5979   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    1.8443   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    2.4285   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.7314   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    4.7077   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    3.9545    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995    3.5320   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.8252    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6947    4.8854    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    5.7989    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    5.5205    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    6.1918    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    3.2154    3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5035    4.0434    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    5.3428    4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    3.6791    4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    4.9858    5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 15 30  1  0
 30 31  1  0
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 31 33  1  0
 33 34  1  0
 34 35  1  0
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 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
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 14 64  1  0
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 29 89  1  0
 33 90  1  0
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 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.172  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.168  -4.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.838   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.834  -3.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.505  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.834  -2.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.171   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.501  -1.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.837  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.501   0.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.504   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.167   0.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.167   2.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.833   3.176   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.833   4.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.499   5.486   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.499   7.026   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.167  11.646   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.835  11.646   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.833   7.796   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.833   9.336   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.502   9.336   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.166   7.796   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   34                                                       
CONECT   29   26   35                                                       
CONECT   30   27   36                                                       
CONECT   31   33   40                                                       
CONECT   32   33   41                                                       
CONECT   33   31   32   42                                                  
CONECT   34   28   37   40                                                  
CONECT   35   29   38   41                                                  
CONECT   36   30   39   42                                                  
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   31   34                                                       
CONECT   41   32   35                                                       
CONECT   42   33   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0031089
HETATM    1  C1  UNL     1       6.898   2.067  -2.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.978   2.120  -0.582  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.237   3.204   0.111  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.598   4.605  -0.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.358   5.067  -1.601  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.887   5.031  -1.973  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.761   5.452  -3.410  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.321   5.470  -3.887  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.646   4.157  -3.730  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.248   2.997  -4.429  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.451   1.749  -4.132  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.578   1.312  -4.912  1.00  0.00           O  
HETATM   13  O2  UNL     1       2.677   1.061  -2.978  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.094  -0.084  -2.490  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.609  -0.053  -2.279  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.143  -1.281  -1.516  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.350  -2.466  -2.229  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.019  -3.683  -1.611  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.441  -3.622  -0.465  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.210  -4.972  -2.281  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.129  -6.142  -1.396  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.547  -6.212  -0.951  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.817  -7.410  -0.054  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.015  -7.381   1.225  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.377  -8.620   2.026  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.630  -8.649   3.345  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.982  -7.433   4.186  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.469  -7.406   4.486  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.854  -8.672   5.254  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.331   1.045  -1.391  1.00  0.00           O  
HETATM   31  C26 UNL     1      -0.551   2.036  -1.837  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.032   1.860  -2.999  1.00  0.00           O  
HETATM   33  C27 UNL     1      -0.896   3.208  -1.015  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.254   2.996  -0.382  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.338   2.783  -1.380  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.654   2.604  -0.702  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.011   3.846   0.092  1.00  0.00           C  
HETATM   38  C32 UNL     1      -6.362   3.674   0.772  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.677   4.941   1.507  1.00  0.00           C  
HETATM   40  C34 UNL     1      -5.637   5.255   2.527  1.00  0.00           C  
HETATM   41  C35 UNL     1      -5.533   4.144   3.530  1.00  0.00           C  
HETATM   42  C36 UNL     1      -4.460   4.537   4.561  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.979   2.497  -2.480  1.00  0.00           H  
HETATM   44  H2  UNL     1       6.852   0.975  -2.427  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.841   2.449  -2.562  1.00  0.00           H  
HETATM   46  H4  UNL     1       8.051   2.079  -0.228  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.553   1.143  -0.189  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.139   3.096  -0.126  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.264   3.087   1.233  1.00  0.00           H  
HETATM   50  H8  UNL     1       7.640   4.775   0.140  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.978   5.277   0.459  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.628   6.174  -1.602  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.003   4.630  -2.372  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.354   5.824  -1.373  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.390   4.095  -1.726  1.00  0.00           H  
HETATM   56  H14 UNL     1       5.121   6.506  -3.458  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.414   4.861  -4.066  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.787   6.202  -3.231  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.296   5.883  -4.903  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.602   4.276  -4.115  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.579   3.945  -2.643  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.279   2.768  -4.155  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.208   3.122  -5.538  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.370  -0.922  -3.198  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.631  -0.356  -1.534  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.092   0.011  -3.227  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.972  -1.152  -1.392  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.565  -1.324  -0.512  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.291  -5.111  -2.566  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.368  -5.078  -3.225  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.091  -7.113  -1.927  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.533  -6.170  -0.499  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.226  -6.360  -1.846  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.943  -5.326  -0.445  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.618  -8.327  -0.647  1.00  0.00           H  
HETATM   76  H34 UNL     1      -2.924  -7.429   0.168  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.277  -6.441   1.752  1.00  0.00           H  
HETATM   78  H36 UNL     1       0.064  -7.381   0.965  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.457  -8.668   2.111  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.028  -9.487   1.431  1.00  0.00           H  
HETATM   81  H39 UNL     1       0.445  -8.750   3.182  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.968  -9.551   3.887  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.479  -7.510   5.166  1.00  0.00           H  
HETATM   84  H42 UNL     1      -0.669  -6.502   3.706  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.078  -7.308   3.588  1.00  0.00           H  
HETATM   86  H44 UNL     1      -2.665  -6.556   5.161  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.976  -8.921   5.911  1.00  0.00           H  
HETATM   88  H46 UNL     1      -3.094  -9.507   4.574  1.00  0.00           H  
HETATM   89  H47 UNL     1      -3.688  -8.424   5.938  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.865   4.153  -1.594  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.178   3.301  -0.180  1.00  0.00           H  
HETATM   92  H50 UNL     1      -2.196   2.066   0.244  1.00  0.00           H  
HETATM   93  H51 UNL     1      -2.399   3.876   0.289  1.00  0.00           H  
HETATM   94  H52 UNL     1      -3.397   3.598  -2.140  1.00  0.00           H  
HETATM   95  H53 UNL     1      -3.103   1.844  -1.927  1.00  0.00           H  
HETATM   96  H54 UNL     1      -5.413   2.428  -1.482  1.00  0.00           H  
HETATM   97  H55 UNL     1      -4.633   1.731  -0.010  1.00  0.00           H  
HETATM   98  H56 UNL     1      -5.081   4.708  -0.584  1.00  0.00           H  
HETATM   99  H57 UNL     1      -4.278   3.954   0.914  1.00  0.00           H  
HETATM  100  H58 UNL     1      -7.100   3.532  -0.085  1.00  0.00           H  
HETATM  101  H59 UNL     1      -6.403   2.825   1.457  1.00  0.00           H  
HETATM  102  H60 UNL     1      -7.695   4.885   1.960  1.00  0.00           H  
HETATM  103  H61 UNL     1      -6.686   5.799   0.767  1.00  0.00           H  
HETATM  104  H62 UNL     1      -4.646   5.520   2.073  1.00  0.00           H  
HETATM  105  H63 UNL     1      -5.934   6.192   3.115  1.00  0.00           H  
HETATM  106  H64 UNL     1      -5.234   3.215   3.014  1.00  0.00           H  
HETATM  107  H65 UNL     1      -6.503   4.043   4.036  1.00  0.00           H  
HETATM  108  H66 UNL     1      -3.815   5.343   4.143  1.00  0.00           H  
HETATM  109  H67 UNL     1      -3.843   3.679   4.856  1.00  0.00           H  
HETATM  110  H68 UNL     1      -4.953   4.986   5.440  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   64   65
CONECT   15   16   30   66
CONECT   16   17   67   68
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   87   88   89
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42  108  109  110
END

HMDB0031089
     RDKit          3D
Glycerol triundecanoate
110109  0  0  0  0  0  0  0  0999 V2000
    6.8978    2.0671   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    2.1200   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    3.2036    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    4.6050   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    5.0672   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    5.0311   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    5.4519   -3.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    5.4705   -3.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    4.1573   -3.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol triundecanoic acid	Generator
1,2,3-Propanetriyl undecanoate, 9ci	HMDB
1,2,3-Triundecanoylglycerol	HMDB
Captex 8227	HMDB
Glyceryl triundecanoate	HMDB
N-Trihendecanoin	HMDB
Propane-1,2,3-triyl triundecanoate	HMDB
Tri-undecanoin	HMDB
Trihendecanoin	HMDB
Triundecanoin	HMDB
Triundecylin	HMDB
Undecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester	HMDB
Undecanoic acid, 1,2,3-propanetriyl ester	HMDB
1,3-Bis(undecanoyloxy)propan-2-yl undecanoic acid	Generator

Chemical Formula

C₃₆H₆₈O₆

Average Molecular Weight

596.9215

Monoisotopic Molecular Weight

596.501589908

IUPAC Name

1,3-bis(undecanoyloxy)propan-2-yl undecanoate

Traditional Name

triundecanoin

CAS Registry Number

13552-80-2

SMILES

CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC

InChI Identifier

InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3

InChI Key

MBXVIRZWSHICAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Cancer

Cancer (HMDB: HMDB0031089)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031089)
Adiposome (HMDB: HMDB0031089)

Biofluid or Excreta

Blood (HMDB: HMDB0031089)

Tissue substructure

Adipose tissue (HMDB: HMDB0031089)

Cellular substructure

Extracellular (HMDB: HMDB0031089)
Membrane (HMDB: HMDB0031089)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031089)

Source

Endogenous

Endogenous (HMDB: HMDB0031089)

Animal

Animal (HMDB: HMDB0031089)

Exogenous

Food

Food (HMDB: HMDB0031089)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031089)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031089)

Cellular process

Cell signaling (HMDB: HMDB0031089)

Multicellular process

Inflammatory response (HMDB: HMDB0031089)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031089)

Role

Biological role

Energy source (HMDB: HMDB0031089)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031089)

Emulsifier (HMDB: HMDB0031089)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	31.2 °C	Not Available
Boiling Point	611.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.9e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.972 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.33	ALOGPS
logP	12.26	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	172.28 m³·mol⁻¹	ChemAxon
Polarizability	78.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.986	31661259
DarkChem	[M-H]-	235.939	31661259
DeepCCS	[M+H]+	259.496	30932474
DeepCCS	[M-H]-	256.571	30932474
DeepCCS	[M-2H]-	291.429	30932474
DeepCCS	[M+Na]+	266.785	30932474
AllCCS	[M+H]+	266.4	32859911
AllCCS	[M+H-H2O]+	266.0	32859911
AllCCS	[M+NH4]+	266.8	32859911
AllCCS	[M+Na]+	266.9	32859911
AllCCS	[M-H]-	242.7	32859911
AllCCS	[M+Na-2H]-	246.5	32859911
AllCCS	[M+HCOO]-	250.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol triundecanoate	CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC	4577.1	Standard polar	33892256
Glycerol triundecanoate	CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC	3752.0	Standard non polar	33892256
Glycerol triundecanoate	CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC	4059.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Positive-QTOF	splash10-03di-0000009000-30e916903ee5e981141b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Positive-QTOF	splash10-03di-0000009000-30e916903ee5e981141b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Positive-QTOF	splash10-03dj-0000961000-f75fae0b79e1427d6673	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Positive-QTOF	splash10-03di-0000009000-2d2d79ae6f09f26f9890	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Positive-QTOF	splash10-03di-0000009000-2d2d79ae6f09f26f9890	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Positive-QTOF	splash10-03dj-0100961000-9a36feeee801d485ed02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Positive-QTOF	splash10-0002-0100190000-26fc805ae0b2afd1e760	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Positive-QTOF	splash10-014j-4901470000-fbc3f2a5dccbbd4fefa4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Positive-QTOF	splash10-0aos-9630100000-f6a440b189c208bda438	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Negative-QTOF	splash10-0002-0412490000-49e07694fd392510da1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Negative-QTOF	splash10-01pa-0950330000-69faa2189fc7cfca923d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Negative-QTOF	splash10-01p9-0950300000-ecbf3e7dfd145a97c8ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Positive-QTOF	splash10-014i-0000009000-8ea783391d20226c49cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Positive-QTOF	splash10-014i-0000009000-8ea783391d20226c49cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Positive-QTOF	splash10-014i-0000009000-8ea783391d20226c49cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 10V, Positive-QTOF	splash10-0udi-0000009000-f0c1c15cb4e0ef240a4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 20V, Positive-QTOF	splash10-0udi-0000009000-f0c1c15cb4e0ef240a4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol triundecanoate 40V, Positive-QTOF	splash10-0vi6-0900909000-75cb49a4829c7ea595e9	2021-09-24	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

FDB003094

KNApSAcK ID

Not Available

Chemspider ID

75404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83574

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1300291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pi-Sunyer FX, Conway JM, Lavau M, Campbell G, Eisenstein AB: Glucagon, insulin, and gluconeogenesis in fasted odd carbon fatty acid-enriched rats. Am J Physiol. 1976 Aug;231(2):366-9. [PubMed:961887 ]
Pi-Sunyer FX: Resistance to ketosis during prolonged fasting by rats fed on a diet containing undecanoic acid, an odd-carbon-number fatty acid. Br J Nutr. 1976 Jan;35(1):41-6. [PubMed:1244841 ]
Johnson W Jr: Final report on the safety assessment of trilaurin, triarachidin, tribehenin, tricaprin, tricaprylin, trierucin, triheptanoin, triheptylundecanoin, triisononanoin, triisopalmitin, triisostearin, trilinolein, trimyristin, trioctanoin, triolein, tripalmitin, tripalmitolein, triricinolein, tristearin, triundecanoin, glyceryl triacetyl hydroxystearate, glyceryl triacetyl ricinoleate, and glyceryl stearate diacetate. Int J Toxicol. 2001;20 Suppl 4:61-94. [PubMed:11800053 ]
Dryden LP, Bitman J, Wrenn TR, Weyant JR, Miller RW, Edmondson LF: Effect of triundecanoin upon lipid metabolism in the cow. J Am Oil Chem Soc. 1974 Jul;51(7):302-6. [PubMed:4858621 ]
Hartman AD: Adipocyte fatty acid mobilization in vivo: effects of age and anatomical location. Lipids. 1985 May;20(5):255-61. [PubMed:4010482 ]
VanItallie TB, Khachadurian AK: Rats enriched with odd-carbon fatty acids: maintenance of liver glycogen during starvation. Science. 1969 Aug 22;165(3895):811-3. [PubMed:5796557 ]
Bitman J, Weyant JR, Wood DL, Wrenn TR: Necessity of vitamin B12 for growth of rats fed on an odd- or even-carbon-number fat. Br J Nutr. 1978 May;39(3):615-26. [PubMed:638128 ]
Kim S, Pi-Sunyer FX: Diminished ketosis and triglyceridemia during fasting in odd-carbon enriched pregnant rats. Endocrinology. 1977 Feb;100(2):373-9. [PubMed:832630 ]
Anderson RL, Boggs RW: Glucogenic and ketogenic capacities of lard, safflower oil, and triumdecanoin in fasting rats. J Nutr. 1975 Feb;105(2):185-9. [PubMed:1113198 ]
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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for Glycerol triundecanoate (HMDB0031089)

MOL for HMDB0031089 (Glycerol triundecanoate)

3D MOL for HMDB0031089 (Glycerol triundecanoate)

3D SDF for HMDB0031089 (Glycerol triundecanoate)

3D-SDF for HMDB0031089 (Glycerol triundecanoate)

PDB for HMDB0031089 (Glycerol triundecanoate)

3D PDB for HMDB0031089 (Glycerol triundecanoate)

SMILES for HMDB0031089 (Glycerol triundecanoate)

INCHI for HMDB0031089 (Glycerol triundecanoate)

Structure for HMDB0031089 (Glycerol triundecanoate)

3D Structure for HMDB0031089 (Glycerol triundecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra