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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-05-05 02:44:26 UTC

Update Date

2022-11-30 19:16:02 UTC

HMDB ID

HMDB0072879

Secondary Accession Numbers

HMDB72879

Metabolite Identification

Common Name

MG(i-24:0/0:0/0:0)

Description

MG(i-24:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(i-24:0/0:0/0:0) is made up of one 22-methyltricosanoyl(R1).

Structure

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

1-22-methyltricosanoyl-sn-glycerol MG(i-24:0/0:0/0:0)
  Mrv1652303032023422D          

 32 31  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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 25  1  0  0  0  0
 25 26  1  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
 30 32  1  0  0  0  0
M  END

HMDB0072879
     RDKit          3D
MG(i-24:0/0:0/0:0)
 85 84  0  0  0  0  0  0  0  0999 V2000
   -9.6039   -1.3158    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0650   -2.0366   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5075   -1.5122   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -2.3238   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -1.1834   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654   -0.1271   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    1.0702   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.1290   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    0.7655   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5631    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.6296    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.3370    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.4732    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.4551    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.9035    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    2.5773    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.2750    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.0734    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    2.8153    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.3932    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.8567    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    1.6789    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    1.1147   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.2852   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.1945   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396   -0.5559   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -1.8674   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -2.6653   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8794   -3.9557   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -2.0220   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -1.9617   -2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1775   -0.3249    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.1706    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5213   -1.9887    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6051   -3.0813   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185   -0.4807   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2918   -2.1924   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072   -1.5130   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.9311   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375   -3.0039    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.7568    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.7140   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -0.5734   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    0.2127   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    1.8218   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    1.6796   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.6293   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.9989   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    1.5797    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.3515   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.6903    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.6720    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.0219    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -1.1219    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6193    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5211    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5828    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.2410    3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.1442    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.2156    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.4008    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.4023    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    3.7162    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.2622    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.6800    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8164   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    4.1607    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    3.5195    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    3.1510    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.3410    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.7083    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -0.2133    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.8623   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    2.7481   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    1.5502    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.7415   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    1.1639   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255   -1.8047   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -2.2939    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -2.7409   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652   -4.4512   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -0.9804   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -2.6445   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -2.9105   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  1  0
 16 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
M  END

1-22-methyltricosanoyl-sn-glycerol MG(i-24:0/0:0/0:0)
  Mrv1652303032023422D          

 32 31  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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 25  1  0  0  0  0
 25 26  1  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
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0072879

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O4/c1-25(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27(30)31-24-26(29)23-28/h25-26,28-29H,3-24H2,1-2H3/t26-/m1/s1

> <INCHI_KEY>
LTVFKAQLGHRULD-AREMUKBSSA-N

> <FORMULA>
C27H54O4

> <MOLECULAR_WEIGHT>
442.725

> <EXACT_MASS>
442.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30371192711307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl 22-methyltricosanoate

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
8.481039631

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
130.86309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl 22-methyltricosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072879
     RDKit          3D
MG(i-24:0/0:0/0:0)
 85 84  0  0  0  0  0  0  0  0999 V2000
   -9.6039   -1.3158    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0650   -2.0366   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5075   -1.5122   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -2.3238   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -1.1834   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654   -0.1271   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    1.0702   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.1290   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    0.7655   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5631    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.6296    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.3370    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.4732    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.4551    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.9035    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    2.5773    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.2750    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.0734    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    2.8153    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.3932    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.8567    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    1.6789    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    1.1147   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.2852   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.1945   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396   -0.5559   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -1.8674   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -2.6653   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8794   -3.9557   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -2.0220   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -1.9617   -2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1775   -0.3249    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.1706    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5213   -1.9887    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6051   -3.0813   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185   -0.4807   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2918   -2.1924   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072   -1.5130   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.9311   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375   -3.0039    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.7568    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.7140   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -0.5734   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    0.2127   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    1.8218   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    1.6796   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.6293   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.9989   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    1.5797    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.3515   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.6903    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.6720    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.0219    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -1.1219    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6193    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5211    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5828    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.2410    3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.1442    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.2156    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.4008    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.4023    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    3.7162    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.2622    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.6800    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8164   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    4.1607    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    3.5195    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    3.1510    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.3410    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.7083    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -0.2133    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.8623   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    2.7481   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    1.5502    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.7415   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    1.1639   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255   -1.8047   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -2.2939    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -2.7409   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652   -4.4512   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -0.9804   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -2.6445   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -2.9105   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  1  0
 16 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-22-methyltricosanoyl-sn-glycerol MG(i-24:0/0:0/0
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.074 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.741  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.407 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.074  -9.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.741 -10.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.408  -9.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.408 -10.795   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0072879
HETATM    1  C1  UNL     1      -9.604  -1.316   0.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.065  -2.037  -0.743  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.507  -1.512  -2.068  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.617  -2.324  -0.697  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.662  -1.183  -0.530  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.665  -0.127  -1.535  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.812   1.070  -1.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.379   1.129  -1.399  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.479   0.765  -0.326  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.385  -0.563   0.268  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.287  -0.630   1.323  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.921  -0.337   0.823  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.036  -0.473   2.008  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.264   0.455   3.100  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.315   1.904   2.904  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.916   2.577   2.444  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.445   2.275   1.100  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.711   3.073   0.791  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.827   2.815   1.742  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.283   1.393   1.802  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.788   0.857   0.484  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.951   1.679   0.040  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.448   1.115  -1.290  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.852  -0.285  -1.052  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.018  -1.195  -1.185  1.00  0.00           O  
HETATM   26  O2  UNL     1       8.140  -0.556  -0.688  1.00  0.00           O  
HETATM   27  C25 UNL     1       8.568  -1.867  -0.455  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.430  -2.665  -1.729  1.00  0.00           C  
HETATM   29  O3  UNL     1       8.879  -3.956  -1.432  1.00  0.00           O  
HETATM   30  C27 UNL     1       9.299  -2.022  -2.789  1.00  0.00           C  
HETATM   31  O4  UNL     1      10.606  -1.962  -2.286  1.00  0.00           O  
HETATM   32  H1  UNL     1      -9.178  -0.325   0.613  1.00  0.00           H  
HETATM   33  H2  UNL     1     -10.700  -1.171   0.279  1.00  0.00           H  
HETATM   34  H3  UNL     1      -9.521  -1.989   1.321  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.605  -3.081  -0.657  1.00  0.00           H  
HETATM   36  H5  UNL     1      -9.918  -0.481  -2.016  1.00  0.00           H  
HETATM   37  H6  UNL     1     -10.292  -2.192  -2.519  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.707  -1.513  -2.834  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.271  -2.931  -1.570  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.437  -3.004   0.191  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.651  -0.757   0.475  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.634  -1.714  -0.635  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.490  -0.573  -2.582  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.759   0.213  -1.660  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.292   1.822  -0.693  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.105   1.680  -2.421  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.016   0.629  -2.408  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.050   2.223  -1.693  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.414   0.999  -0.737  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.511   1.580   0.496  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.272  -1.351  -0.465  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.318  -0.690   0.927  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.291  -1.672   1.706  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.591   0.022   2.167  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.574  -1.122   0.094  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.776   0.619   0.305  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.279  -1.521   2.441  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.066  -0.583   1.717  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.538   0.241   3.908  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.216   0.144   3.634  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.212   2.216   2.268  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.567   2.401   3.914  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.707   2.402   3.254  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.794   3.716   2.522  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.616   1.262   0.802  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.687   2.680   0.347  1.00  0.00           H  
HETATM   67  H36 UNL     1       3.028   2.816  -0.235  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.481   4.161   0.797  1.00  0.00           H  
HETATM   69  H38 UNL     1       4.647   3.519   1.477  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.517   3.151   2.775  1.00  0.00           H  
HETATM   71  H40 UNL     1       5.172   1.341   2.500  1.00  0.00           H  
HETATM   72  H41 UNL     1       3.481   0.708   2.135  1.00  0.00           H  
HETATM   73  H42 UNL     1       5.080  -0.213   0.683  1.00  0.00           H  
HETATM   74  H43 UNL     1       3.942   0.862  -0.230  1.00  0.00           H  
HETATM   75  H44 UNL     1       5.757   2.748  -0.019  1.00  0.00           H  
HETATM   76  H45 UNL     1       6.749   1.550   0.828  1.00  0.00           H  
HETATM   77  H46 UNL     1       7.312   1.741  -1.593  1.00  0.00           H  
HETATM   78  H47 UNL     1       5.644   1.164  -2.047  1.00  0.00           H  
HETATM   79  H48 UNL     1       9.625  -1.805  -0.122  1.00  0.00           H  
HETATM   80  H49 UNL     1       7.955  -2.294   0.368  1.00  0.00           H  
HETATM   81  H50 UNL     1       7.413  -2.741  -2.122  1.00  0.00           H  
HETATM   82  H51 UNL     1       8.065  -4.451  -1.100  1.00  0.00           H  
HETATM   83  H52 UNL     1       8.967  -0.980  -2.970  1.00  0.00           H  
HETATM   84  H53 UNL     1       9.232  -2.645  -3.682  1.00  0.00           H  
HETATM   85  H54 UNL     1      10.940  -2.911  -2.225  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   79   80
CONECT   28   29   30   81
CONECT   29   82
CONECT   30   31   83   84
CONECT   31   85
END

HMDB0072879
     RDKit          3D
MG(i-24:0/0:0/0:0)
 85 84  0  0  0  0  0  0  0  0999 V2000
   -9.6039   -1.3158    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0650   -2.0366   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5075   -1.5122   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -2.3238   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -1.1834   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654   -0.1271   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    1.0702   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.1290   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    0.7655   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.5631    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.6296    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.3370    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.4732    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.4551    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.9035    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    2.5773    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.2750    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.0734    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    2.8153    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.3932    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.8567    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    1.6789    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    1.1147   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.2852   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.1945   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396   -0.5559   -0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -1.8674   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -2.6653   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8794   -3.9557   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -2.0220   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -1.9617   -2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1775   -0.3249    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.1706    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5213   -1.9887    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6051   -3.0813   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185   -0.4807   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2918   -2.1924   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7072   -1.5130   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -2.9311   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375   -3.0039    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.7568    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341   -1.7140   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -0.5734   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7594    0.2127   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    1.8218   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    1.6796   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.6293   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.9989   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    1.5797    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.3515   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.6903    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.6720    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.0219    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -1.1219    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6193    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5211    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5828    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.2410    3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.1442    3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    2.2156    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.4008    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.4023    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    3.7162    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.2622    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.6800    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8164   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    4.1607    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    3.5195    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    3.1510    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.3410    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.7083    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -0.2133    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.8623   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    2.7481   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    1.5502    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.7415   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    1.1639   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255   -1.8047   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -2.2939    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131   -2.7409   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652   -4.4512   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   -0.9804   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -2.6445   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -2.9105   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  1  0
 16 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerolipid	MetBuilder, HMDB
1-22-Methyltricosanoyl-sn-glycerol	MetBuilder, HMDB
Glycerolipid(i-24:0/0:0/0:0)	MetBuilder, HMDB
1-Monoacylglyceride	MetBuilder, HMDB
1-Monoacylglycerol	MetBuilder, HMDB
MG(0:0)	MetBuilder, HMDB
MAG(0:0)	MetBuilder, HMDB
MAG(I-24:0/0:0/0:0)	MetBuilder, HMDB

Chemical Formula

C₂₇H₅₄O₄

Average Molecular Weight

442.725

Monoisotopic Molecular Weight

442.402210219

IUPAC Name

(2R)-2,3-dihydroxypropyl 22-methyltricosanoate

Traditional Name

(2R)-2,3-dihydroxypropyl 22-methyltricosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C27H54O4/c1-25(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27(30)31-24-26(29)23-28/h25-26,28-29H,3-24H2,1-2H3/t26-/m1/s1

InChI Key

LTVFKAQLGHRULD-AREMUKBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0072879)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0072879)

Source

Endogenous

Endogenous (HMDB: HMDB0072879)

Animal

Animal (HMDB: HMDB0072879)

Exogenous

Food

Food (HMDB: HMDB0072879)

Animal origin

Bovine

Swine

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

Poultry

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)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0072879)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0072879)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0072879)

Role

Biological role

Energy source (HMDB: HMDB0072879)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.91	ALOGPS
logP	8.48	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	130.86 m³·mol⁻¹	ChemAxon
Polarizability	59.3 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]+	211.465	31661259
DarkChem	[M-H]-	206.241	31661259
DeepCCS	[M+H]+	199.638	30932474
DeepCCS	[M-H]-	197.28	30932474
DeepCCS	[M-2H]-	231.38	30932474
DeepCCS	[M+Na]+	206.607	30932474
AllCCS	[M+H]+	227.3	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	222.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(i-24:0/0:0/0:0)	[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C	3626.7	Standard polar	33892256
MG(i-24:0/0:0/0:0)	[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C	3074.8	Standard non polar	33892256
MG(i-24:0/0:0/0:0)	[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C	3325.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(i-24:0/0:0/0:0),1TMS,isomer #1	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
MG(i-24:0/0:0/0:0),1TMS,isomer #2	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[Si](C)(C)C	3310.9	Semi standard non polar	33892256
MG(i-24:0/0:0/0:0),2TMS,isomer #1	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3338.2	Semi standard non polar	33892256
MG(i-24:0/0:0/0:0),1TBDMS,isomer #1	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	3572.6	Semi standard non polar	33892256
MG(i-24:0/0:0/0:0),1TBDMS,isomer #2	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	3585.5	Semi standard non polar	33892256
MG(i-24:0/0:0/0:0),2TBDMS,isomer #1	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3854.4	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 - MG(i-24:0/0:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9542030000-70f28e76806865a0bdb2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(i-24:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(i-24:0/0:0/0:0) 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 - MG(i-24:0/0:0/0:0) 10V, Positive-QTOF	splash10-03di-0000900000-20a89712285a59d579d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 20V, Positive-QTOF	splash10-03di-0000900000-20a89712285a59d579d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 40V, Positive-QTOF	splash10-0v2c-0008900000-e2720c6a14c59325eac4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 10V, Positive-QTOF	splash10-0002-0000900000-fc8d7dab76718c5ea31c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 20V, Positive-QTOF	splash10-0002-0000900000-fc8d7dab76718c5ea31c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 40V, Positive-QTOF	splash10-0002-9000500000-0b3999216fbe30b7e027	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 10V, Positive-QTOF	splash10-0ufu-2007900000-a0638156fd8f398b6587	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 20V, Positive-QTOF	splash10-0kdi-8009300000-86fdf5b5153bfe60759f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 40V, Positive-QTOF	splash10-0a4i-9000000000-7ca28cb98f364a8a5385	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 10V, Negative-QTOF	splash10-052f-9006600000-8bca8afbbec9ab80e52f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 20V, Negative-QTOF	splash10-00ke-8009000000-91057ce745c625022d53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(i-24:0/0:0/0:0) 40V, Negative-QTOF	splash10-00kb-5309000000-27f35696bb633e134dfa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB044880

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131779655

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]
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.

Showing metabocard for MG(i-24:0/0:0/0:0) (HMDB0072879)

MOL for HMDB0072879 (MG(i-24:0/0:0/0:0))

3D MOL for HMDB0072879 (MG(i-24:0/0:0/0:0))

3D SDF for HMDB0072879 (MG(i-24:0/0:0/0:0))

3D-SDF for HMDB0072879 (MG(i-24:0/0:0/0:0))

PDB for HMDB0072879 (MG(i-24:0/0:0/0:0))

3D PDB for HMDB0072879 (MG(i-24:0/0:0/0:0))

SMILES for HMDB0072879 (MG(i-24:0/0:0/0:0))

INCHI for HMDB0072879 (MG(i-24:0/0:0/0:0))

Structure for HMDB0072879 (MG(i-24:0/0:0/0:0))

3D Structure for HMDB0072879 (MG(i-24:0/0:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra