Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (33)transporters (6) Show 39 proteins XML

enzymes (33)transporters (6) Show 39 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-11-04 14:19:10 UTC

Update Date

2022-11-30 19:03:55 UTC

HMDB ID

HMDB0011187

Secondary Accession Numbers

HMDB11187

Metabolite Identification

Common Name

TG(8:0/8:0/8:0)

Description

TG(8:0/8:0/8:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(8:0/8:0/8:0) is made up of one octanoyl(R1), one octanoyl(R2), and one octanoyl(R3).

Structure

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


  Mrv0541 02241201222D          

 34 33  0  0  1  0            999 V2000
   22.4377   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4766   -8.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5154   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   -8.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265   -9.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   -9.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7219   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -5.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  4  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

HMDB0011187
     RDKit          3D
TG(8:0/8:0/8:0)
 83 82  0  0  0  0  0  0  0  0999 V2000
   -8.3400   -2.5613    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -3.0548    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -2.2011   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.5664   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.4121   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -1.0168    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -0.0094   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -0.4127   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.2474   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.1646   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.2113   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.5812   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.4327   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.8005   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.8788   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.8069   -2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -3.1654   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -3.0177   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -4.3608   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -4.3280    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -5.7105    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -5.8592    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153   -7.3050    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9881   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.7499    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.2072    1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    4.2274    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    4.7231    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    6.2052    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    6.4558    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    7.8416    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    8.5975    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    8.9003    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949   -3.3555    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -1.6965    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8715   -2.2548   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -2.9030    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -4.1087    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -2.3911   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -1.1487   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -3.6567   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -2.0377   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -3.0679    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.7049   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.0411    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -0.7201    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.0086   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.9871   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.3041   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.0424   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    0.3716    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.0265   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    1.0470   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -3.4795   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.9933   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -2.2269   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.7367    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -4.5702   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -5.1199   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.9557    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -3.6213    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -6.0186   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -6.4510    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -5.7221    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -5.1466    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   -7.4516    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -7.5857    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -7.9205    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    4.2958   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    4.6842   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    4.2050    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.4959    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    6.5778    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    6.7034    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    5.8152    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.0286   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    8.4649   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    7.7734   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    9.5951    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    8.1113    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    8.2635    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    8.8766    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    9.9529    2.7968 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END


  Mrv0541 02241201222D          

 34 33  0  0  1  0            999 V2000
   22.4377   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4766   -8.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5154   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   -8.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265   -9.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   -9.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7219   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -5.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  4  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011187

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

> <INCHI_KEY>
VLPFTAMPNXLGLX-UHFFFAOYSA-N

> <FORMULA>
C27H50O6

> <MOLECULAR_WEIGHT>
470.6823

> <EXACT_MASS>
470.360739332

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30569210012703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(octanoyloxy)propan-2-yl octanoate

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.254499724333332

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853666

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rato

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011187
     RDKit          3D
TG(8:0/8:0/8:0)
 83 82  0  0  0  0  0  0  0  0999 V2000
   -8.3400   -2.5613    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -3.0548    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -2.2011   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.5664   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.4121   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -1.0168    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -0.0094   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -0.4127   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.2474   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.1646   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.2113   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.5812   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.4327   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.8005   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.8788   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.8069   -2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -3.1654   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -3.0177   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -4.3608   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -4.3280    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -5.7105    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -5.8592    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153   -7.3050    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9881   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.7499    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.2072    1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    4.2274    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    4.7231    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    6.2052    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    6.4558    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    7.8416    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    8.5975    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    8.9003    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949   -3.3555    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -1.6965    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8715   -2.2548   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -2.9030    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -4.1087    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -2.3911   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -1.1487   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -3.6567   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -2.0377   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -3.0679    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.7049   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.0411    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -0.7201    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.0086   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.9871   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.3041   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.0424   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    0.3716    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.0265   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    1.0470   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -3.4795   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.9933   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -2.2269   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.7367    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -4.5702   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -5.1199   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.9557    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -3.6213    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -6.0186   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -6.4510    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -5.7221    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -5.1466    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   -7.4516    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -7.5857    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -7.9205    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    4.2958   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    4.6842   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    4.2050    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.4959    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    6.5778    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    6.7034    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    5.8152    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.0286   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    8.4649   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    7.7734   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    9.5951    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    8.1113    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    8.2635    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    8.8766    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    9.9529    2.7968 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.884 -15.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.090 -16.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.295 -15.281   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.884 -13.209   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.501 -16.316   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      38.689 -18.388   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.499 -18.414   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      25.832 -16.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.165 -15.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.499 -16.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.833 -15.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.166 -16.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.500 -15.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.834 -16.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.167 -15.546   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.167 -14.006   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.020 -18.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.354 -19.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.687 -18.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.021 -19.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.355 -18.388   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.688 -19.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.022 -18.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.356 -19.158   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      37.356 -20.698   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      31.214 -13.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.548 -12.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.881 -13.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.215 -12.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.549 -13.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.883 -12.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.216 -13.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.550 -12.439   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      40.550 -10.899   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1   33                                                       
CONECT    5    3   15                                                       
CONECT    6    2   24                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0011187
HETATM    1  C1  UNL     1      -8.340  -2.561   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.954  -3.055   0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.538  -2.201  -0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.181  -2.566  -1.407  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.114  -2.412  -0.366  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.996  -1.017   0.158  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.659  -0.009  -0.925  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.359  -0.413  -1.512  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.264  -1.247  -2.436  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.211   0.165  -1.010  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.072  -0.211  -1.565  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.081   0.581  -0.804  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.507   0.433  -1.152  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.100  -0.801  -1.168  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.939  -1.879  -1.981  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.130  -1.807  -2.922  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.683  -3.165  -1.810  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.739  -3.018  -0.726  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.427  -4.361  -0.607  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.522  -4.328   0.456  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.124  -5.711   0.497  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.232  -5.859   1.492  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.715  -7.305   1.401  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.783   1.988  -0.913  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.418   2.750   0.167  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.342   2.207   1.294  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.102   4.227   0.030  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.359   4.723   1.361  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.676   6.205   1.299  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.760   6.456   0.330  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.231   7.842   0.111  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.802   8.597   1.248  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.917   8.900   2.404  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.895  -3.356   1.292  1.00  0.00           H  
HETATM   35  H2  UNL     1      -8.161  -1.696   1.414  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.872  -2.255  -0.176  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.251  -2.903   1.162  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.997  -4.109   0.018  1.00  0.00           H  
HETATM   39  H6  UNL     1      -7.273  -2.391  -1.693  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.593  -1.149  -0.541  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.226  -3.657  -1.681  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.961  -2.038  -2.341  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.346  -3.068   0.485  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.119  -2.705  -0.759  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.166  -1.041   0.925  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.898  -0.720   0.727  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.482   0.009  -1.646  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.574   0.987  -0.437  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.144  -1.304  -1.366  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.091  -0.042  -2.643  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.972   0.372   0.309  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.738   1.027  -2.103  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.078   1.047  -0.373  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.167  -3.480  -2.757  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.969  -3.993  -1.548  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.452  -2.227  -1.034  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.279  -2.737   0.231  1.00  0.00           H  
HETATM   58  H25 UNL     1       5.933  -4.570  -1.570  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.686  -5.120  -0.335  1.00  0.00           H  
HETATM   60  H27 UNL     1       6.179  -3.956   1.419  1.00  0.00           H  
HETATM   61  H28 UNL     1       7.326  -3.621   0.106  1.00  0.00           H  
HETATM   62  H29 UNL     1       7.439  -6.019  -0.506  1.00  0.00           H  
HETATM   63  H30 UNL     1       6.330  -6.451   0.808  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.858  -5.722   2.531  1.00  0.00           H  
HETATM   65  H32 UNL     1       9.062  -5.147   1.313  1.00  0.00           H  
HETATM   66  H33 UNL     1       9.707  -7.452   1.819  1.00  0.00           H  
HETATM   67  H34 UNL     1       8.635  -7.586   0.321  1.00  0.00           H  
HETATM   68  H35 UNL     1       7.925  -7.921   1.920  1.00  0.00           H  
HETATM   69  H36 UNL     1      -0.624   4.296  -0.777  1.00  0.00           H  
HETATM   70  H37 UNL     1       1.103   4.684  -0.209  1.00  0.00           H  
HETATM   71  H38 UNL     1      -1.323   4.205   1.584  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.362   4.496   2.178  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.897   6.578   2.334  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.285   6.703   1.025  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.672   5.815   0.543  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.412   6.029  -0.668  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.461   8.465  -0.426  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.063   7.773  -0.670  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.150   9.595   0.846  1.00  0.00           H  
HETATM   80  H47 UNL     1      -3.761   8.111   1.573  1.00  0.00           H  
HETATM   81  H48 UNL     1      -2.176   8.264   3.258  1.00  0.00           H  
HETATM   82  H49 UNL     1      -0.833   8.877   2.198  1.00  0.00           H  
HETATM   83  H50 UNL     1      -2.092   9.953   2.797  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   49   50
CONECT   12   13   24   51
CONECT   13   14   52   53
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   66   67   68
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   69   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   79   80
CONECT   33   81   82   83
END

HMDB0011187
     RDKit          3D
TG(8:0/8:0/8:0)
 83 82  0  0  0  0  0  0  0  0999 V2000
   -8.3400   -2.5613    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -3.0548    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -2.2011   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -2.5664   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.4121   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -1.0168    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -0.0094   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589   -0.4127   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.2474   -2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.1646   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.2113   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.5812   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.4327   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.8005   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.8788   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.8069   -2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -3.1654   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -3.0177   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -4.3608   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -4.3280    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -5.7105    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -5.8592    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153   -7.3050    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.9881   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.7499    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.2072    1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    4.2274    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    4.7231    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    6.2052    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    6.4558    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    7.8416    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    8.5975    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    8.9003    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949   -3.3555    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -1.6965    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8715   -2.2548   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -2.9030    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -4.1087    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -2.3911   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928   -1.1487   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -3.6567   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -2.0377   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -3.0679    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.7049   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.0411    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -0.7201    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.0086   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.9871   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -1.3041   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.0424   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    0.3716    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.0265   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    1.0470   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -3.4795   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.9933   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -2.2269   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -2.7367    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -4.5702   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -5.1199   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.9557    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -3.6213    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -6.0186   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -6.4510    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -5.7221    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -5.1466    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   -7.4516    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -7.5857    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -7.9205    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    4.2958   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    4.6842   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    4.2050    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.4959    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    6.5778    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    6.7034    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    5.8152    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.0286   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    8.4649   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    7.7734   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    9.5951    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    8.1113    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    8.2635    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    8.8766    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    9.9529    2.7968 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriol trioctanoate	ChEBI
1,2,3-Trioctanoylglycerol	ChEBI
Axona	ChEBI
Caprylic acid triglyceride	ChEBI
Caprylic acid, 1,2,3-propanetriyl ester	ChEBI
Caprylic triglyceride	ChEBI
Caprylin	ChEBI
Glycerin tricaprylate	ChEBI
Glycerol tricaprylate	ChEBI
Glycerol trioctanoate	ChEBI
Glycerol trioctanoin	ChEBI
Glyceryl tricaprylate	ChEBI
Octanoic acid triglyceride	ChEBI
Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester	ChEBI
Octanoic acid, 1,2,3-propanetriyl ester	ChEBI
Tricaprilin	ChEBI
Tricaprylic glyceride	ChEBI
Tricaprylin	ChEBI
Tricapryloylglycerol	ChEBI
Tricaprylyl glycerin	ChEBI
Trioctanoylglyceride	ChEBI
Trioctanoylglycerol	ChEBI
1,2,3-Propanetriol trioctanoic acid	Generator
Caprylate triglyceride	Generator
Caprylate, 1,2,3-propanetriyl ester	Generator
Glycerin tricaprylic acid	Generator
Glycerol tricaprylic acid	Generator
Glycerol trioctanoic acid	Generator
Glyceryl tricaprylic acid	Generator
Octanoate triglyceride	Generator
Octanoate, 1,1',1''-(1,2,3-propanetriyl) ester	Generator
Octanoate, 1,2,3-propanetriyl ester	Generator
2-Ethylhexanoic acid, 1,2,3-propanetriyl ester	MeSH
Panasate 800	MeSH
Glyceryl trioctanoate	MeSH
Octanoic acid, 1,2,3- propanetriyl ester	MeSH
Triethylhexanoin	MeSH
Trioctanoin	MeSH
1-capryloyl-2-capryloyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
TAG(8:0/8:0/8:0)	Lipid Annotator, HMDB
TAG(24:0)	Lipid Annotator, HMDB
Tracylglycerol(24:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(24:0)	Lipid Annotator, HMDB
1-octanoyl-2-octanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(8:0/8:0/8:0)	Lipid Annotator, HMDB
TG(8:0/8:0/8:0)	Lipid Annotator, ChEBI

Chemical Formula

C₂₇H₅₀O₆

Average Molecular Weight

470.6823

Monoisotopic Molecular Weight

470.360739332

IUPAC Name

1,3-bis(octanoyloxy)propan-2-yl octanoate

Traditional Name

Rato

CAS Registry Number

538-23-8

SMILES

[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

InChI Key

VLPFTAMPNXLGLX-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

octanoate ester (CHEBI:76978 )
triglyceride (CHEBI:76978 )
Triacylglycerols (C13044 )

Ontology

Adipose tissue (PMID: 3812339)
Adipose tissue (HMDB: HMDB0011187)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0011187)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011187)

Source

Exogenous

Exogenous (HMDB: HMDB0011187)

Food

Food (HMDB: HMDB0011187)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Endogenous (HMDB: HMDB0011187)

Plant

Poaceae (HMDB: HMDB0011187)

Process

Role

Biological role

Nutrient (PMID: 121689)
Energy source (HMDB: HMDB0011187)

Storage

Fat storage (PMID: 3812339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011187)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0011187)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	9.00 to 11.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	232.00 to 234.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.4 mg/L @ 37 °C (exp)	The Good Scents Company Information System
LogP	9.387 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.4e-05 g/L	ALOGPS
logP	7.41	ALOGPS
logP	8.25	ChemAxon
logS	-6.9	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	26	ChemAxon
Refractivity	130.87 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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]+	212.901	31661259
DarkChem	[M-H]-	208.277	31661259
DeepCCS	[M+H]+	225.288	30932474
DeepCCS	[M-H]-	222.409	30932474
DeepCCS	[M-2H]-	257.347	30932474
DeepCCS	[M+Na]+	232.699	30932474
AllCCS	[M+H]+	230.8	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	212.1	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.93 minutes	32390414
Predicted by Siyang on May 30, 2022	30.5649 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4505.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	794.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	334.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	356.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	810.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1467.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1358.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2821.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	873.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2776.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1017.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	662.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	753.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TG(8:0/8:0/8:0)	[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	3829.3	Standard polar	33892256
TG(8:0/8:0/8:0)	[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	2806.9	Standard non polar	33892256
TG(8:0/8:0/8:0)	[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	3117.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - TG(8:0/8:0/8:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Positive-QTOF	splash10-000i-0000900000-2ec19e7d19282502723b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Positive-QTOF	splash10-000i-0000900000-2ec19e7d19282502723b	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Positive-QTOF	splash10-00b9-0009700000-74eec0b6f556539a1960	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Positive-QTOF	splash10-000i-0000900000-b234d06f8a74d84a1ec8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Positive-QTOF	splash10-000i-0000900000-b234d06f8a74d84a1ec8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Positive-QTOF	splash10-00b9-0109700000-95dc0351f8ea2f8fc008	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Positive-QTOF	splash10-004i-0000900000-ed09fdff10743d8648cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Positive-QTOF	splash10-004i-0000900000-ed09fdff10743d8648cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Positive-QTOF	splash10-0uji-0909900000-7a2f04eb34118f1dfedd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Positive-QTOF	splash10-00fr-0205900000-ebdc13d71ea6e7ed7fb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Positive-QTOF	splash10-0ufs-3988600000-ab2ef16f12938610e275	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Positive-QTOF	splash10-0ugj-5942000000-025420f6cf19090c67b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Positive-QTOF	splash10-0006-0000900000-65c575fb46b6dd8d287c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 10V, Negative-QTOF	splash10-00mo-0916400000-ec4e89b54212438d375c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 20V, Negative-QTOF	splash10-0096-0901000000-d3d63ccae972b08be42a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(8:0/8:0/8:0) 40V, Negative-QTOF	splash10-0006-0900000000-96575af340fc74287e24	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/8:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12176

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003135

KNApSAcK ID

Not Available

Chemspider ID

10393

KEGG Compound ID

C13044

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Axona

METLIN ID

Not Available

PubChem Compound

10850

PDB ID

Not Available

ChEBI ID

76978

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1100921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tetrick MA, Greer FR, Benevenga NJ: Blood D-(-)-3-hydroxybutyrate concentrations after oral administration of trioctanoin, trinonanoin, or tridecanoin to newborn rhesus monkeys (Macaca mulatta). Comp Med. 2010 Dec;60(6):486-90. [PubMed:21262136 ]
Fendri A, Louati H, Sellami M, Gargouri H, Smichi N, Zarai Z, Aissa I, Miled N, Gargouri Y: A thermoactive uropygial esterase from chicken: purification, characterisation and synthesis of flavour esters. Int J Biol Macromol. 2012 Jun 1;50(5):1238-44. doi: 10.1016/j.ijbiomac.2012.04.008. Epub 2012 Apr 13. [PubMed:22531158 ]
Messaoudi A, Belguith H, Ben Hamida J: Three-Dimensional Structure of Arabidopsis thaliana Lipase Predicted by Homology Modeling Method. Evol Bioinform Online. 2011;7:99-105. doi: 10.4137/EBO.S7122. Epub 2011 Jun 28. [PubMed:21792274 ]
Mateos-Diaz E, Rodriguez JA, de Los Angeles Camacho-Ruiz M, Mateos-Diaz JC: High-throughput screening method for lipases/esterases. Methods Mol Biol. 2012;861:89-100. doi: 10.1007/978-1-61779-600-5_5. [PubMed:22426713 ]
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 ]
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..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

2. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

3. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

4. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Enzyme Details

5. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Enzyme Details

6. Gastric triacylglycerol lipase

General function:: Involved in lipid metabolic process
Specific function:: Not Available
Gene Name:: LIPF
Uniprot ID:: P07098
Molecular weight:: 45237.375

Enzyme Details

7. Endothelial lipase

General function:: Involved in catalytic activity
Specific function:: Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:: LIPG
Uniprot ID:: Q9Y5X9
Molecular weight:: 56794.275

Enzyme Details

8. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

9. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Enzyme Details

10. Pancreatic lipase-related protein 2

General function:: Involved in catalytic activity
Specific function:: Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:: PNLIPRP2
Uniprot ID:: P54317
Molecular weight:: 52077.475

Transporters

Enzyme Details

1. Microsomal triglyceride transfer protein large subunit

General function:: Involved in lipid transporter activity
Specific function:: Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:: MTTP
Uniprot ID:: P55157
Molecular weight:: 99350.3

Enzyme Details

2. Cholesteryl ester transfer protein

General function:: Involved in lipid binding
Specific function:: Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:: CETP
Uniprot ID:: P11597
Molecular weight:: 54755.7

Enzyme Details

3. Apolipoprotein C-III precursor

General function:: Not Available
Specific function:: Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:: APOC3
Uniprot ID:: P02656
Molecular weight:: 10852.0

Enzyme Details

4. Apolipoprotein A-IV precursor

General function:: Replication, recombination and repair
Specific function:: May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:: APOA4
Uniprot ID:: P06727
Molecular weight:: 45400.0

Enzyme Details

5. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Enzyme Details

6. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for TG(8:0/8:0/8:0) (HMDB0011187)

MOL for HMDB0011187 (TG(8:0/8:0/8:0))

3D MOL for HMDB0011187 (TG(8:0/8:0/8:0))

3D SDF for HMDB0011187 (TG(8:0/8:0/8:0))

3D-SDF for HMDB0011187 (TG(8:0/8:0/8:0))

PDB for HMDB0011187 (TG(8:0/8:0/8:0))

3D PDB for HMDB0011187 (TG(8:0/8:0/8:0))

SMILES for HMDB0011187 (TG(8:0/8:0/8:0))

INCHI for HMDB0011187 (TG(8:0/8:0/8:0))

Structure for HMDB0011187 (TG(8:0/8:0/8:0))

3D Structure for HMDB0011187 (TG(8:0/8:0/8:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters