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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:08 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031124

Secondary Accession Numbers

HMDB31124

Metabolite Identification

Common Name

Glycerol 1,2-didodecanoate 3-tetradecanoate

Description

Glycerol 1,2-didodecanoate 3-tetradecanoate 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 small amount of articles have been published on Glycerol 1,2-didodecanoate 3-tetradecanoate.

Structure

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


  Mrv0541 05061305442D          

 47 46  0  0  0  0            999 V2000
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.0493    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 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  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
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 39  2  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 36  1  0  0  0  0
 45 39  1  0  0  0  0
 46 37  1  0  0  0  0
 46 40  1  0  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
M  END

HMDB0031124
     RDKit          3D
Glycerol 1,2-didodecanoate 3-tetradecanoate
125124  0  0  0  0  0  0  0  0999 V2000
    4.7755    5.9447   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    5.3145   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    6.0404   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    5.3297   -2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    5.9008   -2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    6.0302   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    4.8544   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    4.0194   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    2.8847    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.9848    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.8799    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.0844    2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -1.1939    3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.8990    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6034    2.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -2.8478    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -3.4435    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -4.3988   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -5.6840    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -5.7062    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -5.5254    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -5.3367    3.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -5.5425    3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -5.3800    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -5.4245    3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -4.3851    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -2.9678    3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -2.5971    2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -1.1298    2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.5881    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.7088    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    0.0336    3.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6414   -0.0960    4.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -4.7711   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -4.4662   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -3.8676   -2.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -4.8373   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -3.7058   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -2.3923   -3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -1.2658   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.0029   -3.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    1.1697   -3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650    0.9852   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    2.1384   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    2.4241   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.3186   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102    1.8253   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    6.2299   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    5.2672   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    6.8622   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    4.2662   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    5.3852   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0881   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    5.9688   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.2577   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    5.5669   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    5.2332   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    6.8769   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    6.5232   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    6.8336   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    4.1959   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    5.1480    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    3.5952   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    4.6751    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    2.3455    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    3.3366    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    2.6250    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.5922    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.3635    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.3680    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.4295    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.5285    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.6980    4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -1.8757    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.8563    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -2.5575    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -3.9110   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -6.2965   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -6.3363    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -6.5013    3.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.7340    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -6.2503    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -4.4781    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -6.4160    3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -5.4026    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -4.5841    5.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -4.5468    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -2.6568    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3385    4.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -2.6402    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2195    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.0794    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -0.5098    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    0.5102    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.9914    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -1.7584    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -0.1889    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -0.3371    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.0868    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779    0.1226    5.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.6335    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853   -1.1270    4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -4.8395   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -5.7920   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -3.5642   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -3.9294   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -2.4685   -4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -2.1718   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -1.1647   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031   -1.5056   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.1372   -4.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.2631   -3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    2.0734   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.1832   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    0.8943   -5.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.0522   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537    1.8469   -4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    3.0714   -4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305442D          

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M  END
> <DATABASE_ID>
HMDB0031124

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3

> <INCHI_KEY>
SMUUMIRCIBXLGI-UHFFFAOYSA-N

> <FORMULA>
C41H78O6

> <MOLECULAR_WEIGHT>
667.0544

> <EXACT_MASS>
666.579840228

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44300330043356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(dodecanoyloxy)propyl tetradecanoate

> <ALOGPS_LOGP>
9.97

> <JCHEM_LOGP>
14.478461034333332

> <ALOGPS_LOGS>
-7.74

> <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>
195.28030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(dodecanoyloxy)propyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031124
     RDKit          3D
Glycerol 1,2-didodecanoate 3-tetradecanoate
125124  0  0  0  0  0  0  0  0999 V2000
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   -0.9246   -6.3363    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -6.5013    3.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.7340    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -6.2503    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -4.4781    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -6.4160    3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -5.4026    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -4.5841    5.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -4.5468    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -2.6568    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3385    4.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -2.6402    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2195    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.0794    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -0.5098    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    0.5102    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.9914    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -1.7584    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -0.1889    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -0.3371    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.0868    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779    0.1226    5.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.6335    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853   -1.1270    4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -4.8395   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -5.7920   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -3.5642   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -3.9294   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -2.4685   -4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -2.1718   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -1.1647   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031   -1.5056   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.1372   -4.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.2631   -3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    2.0734   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.1832   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    0.8943   -5.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.0522   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537    1.8469   -4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    3.0714   -4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3820    3.2896   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185    2.7936   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720    0.3725   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3579    1.1750   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101    1.7232    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    2.9290   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176    1.3838    0.0486 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
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 13 14  1  0
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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      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.077  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.403   8.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.743  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.403   6.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.409  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.737   5.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.076  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.737   4.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.742  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.071   3.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.408  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.071   2.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.075  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.404   1.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.741  -8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.404  -0.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.407  -7.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.738  -1.072   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.074  -8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.738  -2.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.740  -7.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.072  -3.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.739  -8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.406  -8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.072  -4.922   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      39.406  -9.542   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      32.738  -5.692   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      38.073  -7.232   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      35.405  -5.692   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   21                                                       
CONECT   18   15   22                                                       
CONECT   19   16   20                                                       
CONECT   20   19   23                                                       
CONECT   21   17   24                                                       
CONECT   22   18   26                                                       
CONECT   23   20   25                                                       
CONECT   24   21   27                                                       
CONECT   25   23   28                                                       
CONECT   26   22   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   39                                                       
CONECT   34   31   40                                                       
CONECT   35   32   41                                                       
CONECT   36   38   45                                                       
CONECT   37   38   46                                                       
CONECT   38   36   37   47                                                  
CONECT   39   33   42   45                                                  
CONECT   40   34   43   46                                                  
CONECT   41   35   44   47                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   36   39                                                       
CONECT   46   37   40                                                       
CONECT   47   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0031124
HETATM    1  C1  UNL     1       4.776   5.945  -1.935  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.591   5.315  -2.606  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.303   6.040  -2.242  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.189   5.330  -2.966  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.147   5.901  -2.727  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.693   6.030  -1.378  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.920   4.854  -0.528  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.244   4.019  -0.114  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.313   2.885   0.785  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.824   1.985   1.219  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.265   0.880   2.079  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.357  -0.084   2.525  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.736  -1.194   3.370  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.309  -1.899   2.559  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.517  -1.603   2.750  1.00  0.00           O  
HETATM   16  O2  UNL     1      -0.017  -2.848   1.613  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.092  -3.444   0.894  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.716  -4.399  -0.143  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.086  -5.684   0.248  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.997  -5.706   1.090  1.00  0.00           O  
HETATM   21  C18 UNL     1       0.961  -5.525   2.453  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.146  -5.337   3.062  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.186  -5.543   3.288  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.402  -5.380   2.415  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.677  -5.424   3.238  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.759  -4.385   4.296  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.721  -2.968   3.846  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.857  -2.597   2.921  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.670  -1.130   2.589  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.729  -0.588   1.674  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.110  -0.709   2.239  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.233   0.034   3.536  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.641  -0.096   4.109  1.00  0.00           C  
HETATM   34  O5  UNL     1      -1.923  -4.771  -0.865  1.00  0.00           O  
HETATM   35  C30 UNL     1      -2.046  -4.466  -2.205  1.00  0.00           C  
HETATM   36  O6  UNL     1      -1.093  -3.868  -2.764  1.00  0.00           O  
HETATM   37  C31 UNL     1      -3.289  -4.837  -2.980  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.272  -3.706  -2.789  1.00  0.00           C  
HETATM   39  C33 UNL     1      -3.709  -2.392  -3.302  1.00  0.00           C  
HETATM   40  C34 UNL     1      -4.706  -1.266  -3.091  1.00  0.00           C  
HETATM   41  C35 UNL     1      -4.103   0.003  -3.616  1.00  0.00           C  
HETATM   42  C36 UNL     1      -5.046   1.170  -3.423  1.00  0.00           C  
HETATM   43  C37 UNL     1      -6.365   0.985  -4.128  1.00  0.00           C  
HETATM   44  C38 UNL     1      -7.294   2.138  -3.943  1.00  0.00           C  
HETATM   45  C39 UNL     1      -7.653   2.424  -2.529  1.00  0.00           C  
HETATM   46  C40 UNL     1      -8.335   1.319  -1.797  1.00  0.00           C  
HETATM   47  C41 UNL     1      -8.610   1.825  -0.375  1.00  0.00           C  
HETATM   48  H1  UNL     1       5.512   6.230  -2.735  1.00  0.00           H  
HETATM   49  H2  UNL     1       5.246   5.267  -1.208  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.442   6.862  -1.418  1.00  0.00           H  
HETATM   51  H4  UNL     1       3.530   4.266  -2.297  1.00  0.00           H  
HETATM   52  H5  UNL     1       3.675   5.385  -3.711  1.00  0.00           H  
HETATM   53  H6  UNL     1       2.425   7.088  -2.610  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.198   5.969  -1.143  1.00  0.00           H  
HETATM   55  H8  UNL     1       1.329   4.258  -2.921  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.435   5.567  -4.082  1.00  0.00           H  
HETATM   57  H10 UNL     1      -0.877   5.233  -3.309  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.250   6.877  -3.322  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.727   6.523  -1.508  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.172   6.834  -0.766  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.725   4.196  -0.996  1.00  0.00           H  
HETATM   62  H15 UNL     1      -1.435   5.148   0.454  1.00  0.00           H  
HETATM   63  H16 UNL     1       0.865   3.595  -0.893  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.869   4.675   0.563  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.062   2.345   0.195  1.00  0.00           H  
HETATM   66  H19 UNL     1      -0.758   3.337   1.677  1.00  0.00           H  
HETATM   67  H20 UNL     1       1.542   2.625   1.785  1.00  0.00           H  
HETATM   68  H21 UNL     1       1.394   1.592   0.350  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.531   0.363   1.530  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.123   1.368   3.010  1.00  0.00           H  
HETATM   71  H24 UNL     1       2.124   0.429   3.132  1.00  0.00           H  
HETATM   72  H25 UNL     1       1.819  -0.529   1.616  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.216  -0.698   4.210  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.492  -1.876   3.768  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.878  -3.856   1.565  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.593  -2.557   0.385  1.00  0.00           H  
HETATM   77  H30 UNL     1      -0.023  -3.911  -0.903  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.194  -6.297  -0.672  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.925  -6.336   0.690  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.199  -6.501   3.842  1.00  0.00           H  
HETATM   81  H34 UNL     1       2.090  -4.734   4.039  1.00  0.00           H  
HETATM   82  H35 UNL     1       3.444  -6.250   1.729  1.00  0.00           H  
HETATM   83  H36 UNL     1       3.339  -4.478   1.775  1.00  0.00           H  
HETATM   84  H37 UNL     1       4.695  -6.416   3.729  1.00  0.00           H  
HETATM   85  H38 UNL     1       5.525  -5.403   2.526  1.00  0.00           H  
HETATM   86  H39 UNL     1       4.001  -4.584   5.081  1.00  0.00           H  
HETATM   87  H40 UNL     1       5.745  -4.547   4.825  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.736  -2.657   3.443  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.869  -2.339   4.772  1.00  0.00           H  
HETATM   90  H43 UNL     1       6.790  -2.640   3.551  1.00  0.00           H  
HETATM   91  H44 UNL     1       5.927  -3.219   2.021  1.00  0.00           H  
HETATM   92  H45 UNL     1       4.691  -1.079   2.043  1.00  0.00           H  
HETATM   93  H46 UNL     1       5.599  -0.510   3.480  1.00  0.00           H  
HETATM   94  H47 UNL     1       6.522   0.510   1.570  1.00  0.00           H  
HETATM   95  H48 UNL     1       6.663  -0.991   0.649  1.00  0.00           H  
HETATM   96  H49 UNL     1       8.468  -1.758   2.286  1.00  0.00           H  
HETATM   97  H50 UNL     1       8.795  -0.189   1.515  1.00  0.00           H  
HETATM   98  H51 UNL     1       7.539  -0.337   4.307  1.00  0.00           H  
HETATM   99  H52 UNL     1       7.998   1.087   3.354  1.00  0.00           H  
HETATM  100  H53 UNL     1       9.578   0.123   5.193  1.00  0.00           H  
HETATM  101  H54 UNL     1      10.318   0.634   3.660  1.00  0.00           H  
HETATM  102  H55 UNL     1       9.985  -1.127   4.012  1.00  0.00           H  
HETATM  103  H56 UNL     1      -3.000  -4.840  -4.040  1.00  0.00           H  
HETATM  104  H57 UNL     1      -3.681  -5.792  -2.615  1.00  0.00           H  
HETATM  105  H58 UNL     1      -4.445  -3.564  -1.681  1.00  0.00           H  
HETATM  106  H59 UNL     1      -5.239  -3.929  -3.287  1.00  0.00           H  
HETATM  107  H60 UNL     1      -3.528  -2.468  -4.393  1.00  0.00           H  
HETATM  108  H61 UNL     1      -2.787  -2.172  -2.734  1.00  0.00           H  
HETATM  109  H62 UNL     1      -5.042  -1.165  -2.057  1.00  0.00           H  
HETATM  110  H63 UNL     1      -5.603  -1.506  -3.732  1.00  0.00           H  
HETATM  111  H64 UNL     1      -3.829  -0.137  -4.686  1.00  0.00           H  
HETATM  112  H65 UNL     1      -3.174   0.263  -3.036  1.00  0.00           H  
HETATM  113  H66 UNL     1      -4.517   2.073  -3.716  1.00  0.00           H  
HETATM  114  H67 UNL     1      -5.286   1.183  -2.324  1.00  0.00           H  
HETATM  115  H68 UNL     1      -6.136   0.894  -5.210  1.00  0.00           H  
HETATM  116  H69 UNL     1      -6.873   0.052  -3.844  1.00  0.00           H  
HETATM  117  H70 UNL     1      -8.254   1.847  -4.464  1.00  0.00           H  
HETATM  118  H71 UNL     1      -6.961   3.071  -4.420  1.00  0.00           H  
HETATM  119  H72 UNL     1      -8.382   3.290  -2.550  1.00  0.00           H  
HETATM  120  H73 UNL     1      -6.818   2.794  -1.907  1.00  0.00           H  
HETATM  121  H74 UNL     1      -7.772   0.373  -1.776  1.00  0.00           H  
HETATM  122  H75 UNL     1      -9.358   1.175  -2.252  1.00  0.00           H  
HETATM  123  H76 UNL     1      -7.710   1.723   0.273  1.00  0.00           H  
HETATM  124  H77 UNL     1      -8.794   2.929  -0.459  1.00  0.00           H  
HETATM  125  H78 UNL     1      -9.518   1.384   0.049  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   75   76
CONECT   18   19   34   77
CONECT   19   20   78   79
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33  100  101  102
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47  123  124  125
END

HMDB0031124
     RDKit          3D
Glycerol 1,2-didodecanoate 3-tetradecanoate
125124  0  0  0  0  0  0  0  0999 V2000
    4.7755    5.9447   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    5.3145   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    6.0404   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    5.3297   -2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    5.9008   -2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    6.0302   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    4.8544   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    4.0194   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    2.8847    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.9848    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.8799    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.0844    2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -1.1939    3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.8990    2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -1.6034    2.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -2.8478    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -3.4435    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -4.3988   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -5.6840    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -5.7062    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -5.5254    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -5.3367    3.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -5.5425    3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -5.3800    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -5.4245    3.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -4.3851    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -2.9678    3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -2.5971    2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -1.1298    2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.5881    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.7088    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    0.0336    3.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6414   -0.0960    4.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -4.7711   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -4.4662   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -3.8676   -2.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -4.8373   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -3.7058   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -2.3923   -3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -1.2658   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.0029   -3.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    1.1697   -3.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650    0.9852   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    2.1384   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    2.4241   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346    1.3186   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102    1.8253   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    6.2299   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    5.2672   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    6.8622   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    4.2662   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    5.3852   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0881   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    5.9688   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.2577   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    5.5669   -4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    5.2332   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    6.8769   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    6.5232   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    6.8336   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    4.1959   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    5.1480    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    3.5952   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    4.6751    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    2.3455    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    3.3366    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    2.6250    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.5922    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.3635    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.3680    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.4295    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.5285    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.6980    4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -1.8757    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.8563    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -2.5575    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -3.9110   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -6.2965   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -6.3363    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -6.5013    3.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.7340    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -6.2503    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -4.4781    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -6.4160    3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -5.4026    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -4.5841    5.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -4.5468    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -2.6568    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.3385    4.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -2.6402    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -3.2195    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.0794    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -0.5098    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    0.5102    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.9914    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -1.7584    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -0.1889    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -0.3371    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.0868    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779    0.1226    5.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.6335    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853   -1.1270    4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -4.8395   -4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -5.7920   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -3.5642   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -3.9294   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -2.4685   -4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -2.1718   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -1.1647   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031   -1.5056   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.1372   -4.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.2631   -3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    2.0734   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    1.1832   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    0.8943   -5.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.0522   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537    1.8469   -4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    3.0714   -4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3820    3.2896   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185    2.7936   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720    0.3725   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3579    1.1750   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101    1.7232    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7939    2.9290   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176    1.3838    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol 1,2-didodecanoic acid 3-tetradecanoic acid	Generator
1,2-Dilauroyl-3-myristoylglycerol	HMDB
1-Myristodilaurin	HMDB
a,b-Dilauromyristin	HMDB
Tetradecanoic acid 2,3-bis[(1-oxododecyl)oxy]propyl ester	HMDB
2,3-Bis(dodecanoyloxy)propyl tetradecanoic acid	Generator

Chemical Formula

C₄₁H₇₈O₆

Average Molecular Weight

667.0544

Monoisotopic Molecular Weight

666.579840228

IUPAC Name

2,3-bis(dodecanoyloxy)propyl tetradecanoate

Traditional Name

2,3-bis(dodecanoyloxy)propyl tetradecanoate

CAS Registry Number

60175-30-6

SMILES

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

InChI Identifier

InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3

InChI Key

SMUUMIRCIBXLGI-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: HMDB0031124)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031124)
Adiposome (HMDB: HMDB0031124)

Biofluid or Excreta

Blood (HMDB: HMDB0031124)

Tissue substructure

Adipose tissue (HMDB: HMDB0031124)

Cellular substructure

Extracellular (HMDB: HMDB0031124)
Membrane (HMDB: HMDB0031124)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031124)

Source

Endogenous

Endogenous (HMDB: HMDB0031124)

Plant

Plant (HMDB: HMDB0031124)

Animal

Animal (HMDB: HMDB0031124)

Exogenous

Food

Food (HMDB: HMDB0031124)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031124)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031124)

Cellular process

Cell signaling (HMDB: HMDB0031124)

Multicellular process

Inflammatory response (HMDB: HMDB0031124)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031124)

Role

Biological role

Energy source (HMDB: HMDB0031124)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031124)

Emulsifier (HMDB: HMDB0031124)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	43.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.1e-12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	9.97	ALOGPS
logP	14.48	ChemAxon
logS	-7.7	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	40	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	87.44 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]+	258.905	31661259
DarkChem	[M-H]-	251.735	31661259
DeepCCS	[M+H]+	275.781	30932474
DeepCCS	[M-H]-	273.423	30932474
DeepCCS	[M-2H]-	307.62	30932474
DeepCCS	[M+Na]+	282.849	30932474
AllCCS	[M+H]+	283.1	32859911
AllCCS	[M+H-H2O]+	282.9	32859911
AllCCS	[M+NH4]+	283.3	32859911
AllCCS	[M+Na]+	283.3	32859911
AllCCS	[M-H]-	261.4	32859911
AllCCS	[M+Na-2H]-	266.0	32859911
AllCCS	[M+HCOO]-	271.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1,2-didodecanoate 3-tetradecanoate	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4907.0	Standard polar	33892256
Glycerol 1,2-didodecanoate 3-tetradecanoate	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4112.1	Standard non polar	33892256
Glycerol 1,2-didodecanoate 3-tetradecanoate	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	4587.6	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 1,2-didodecanoate 3-tetradecanoate 10V, Positive-QTOF	splash10-001i-0000009000-0ed1721b606bc1fecac0	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Positive-QTOF	splash10-001i-0000009000-0ed1721b606bc1fecac0	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Positive-QTOF	splash10-014r-0000903000-1adfd7d9884991c035c2	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 10V, Positive-QTOF	splash10-001i-0000009000-f21fa357ce514a22e6af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Positive-QTOF	splash10-001i-0000009000-f21fa357ce514a22e6af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Positive-QTOF	splash10-014r-0000903000-57d3cb903bf73d29ffc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 10V, Negative-QTOF	splash10-016r-0260509000-aceceafbefdf581165f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Negative-QTOF	splash10-00or-0190302000-07e7813e9d96a140808a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Negative-QTOF	splash10-004i-0590020000-154ae3443f002cdf1896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 10V, Positive-QTOF	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Positive-QTOF	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Positive-QTOF	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 10V, Positive-QTOF	splash10-014i-3100209000-16c6d31c7c68dcd9ab7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Positive-QTOF	splash10-0159-8920236000-a104a9881496288b9f45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Positive-QTOF	splash10-053v-9310000000-8db6213aa9e93a645584	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 10V, Positive-QTOF	splash10-00di-0000009000-169e44bcfbbbce14cafa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 20V, Positive-QTOF	splash10-00di-0000009000-169e44bcfbbbce14cafa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-didodecanoate 3-tetradecanoate 40V, Positive-QTOF	splash10-05g0-0090404000-8bb42450699b51fe4cdf	2021-09-23	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

FDB003133

KNApSAcK ID

C00057464

Chemspider ID

3781226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4589033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824911

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 ]
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 1,2-didodecanoate 3-tetradecanoate (HMDB0031124)

MOL for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

3D MOL for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

3D SDF for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

3D-SDF for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

PDB for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

3D PDB for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

SMILES for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

INCHI for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

Structure for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

3D Structure for HMDB0031124 (Glycerol 1,2-didodecanoate 3-tetradecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra