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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-18 04:38:39 UTC

Update Date

2022-11-30 20:09:14 UTC

HMDB ID

HMDB0294903

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))

Description

DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) belongs to the class of organic compounds known as lipoxins. These are eicosanoids with a trihydroxyicosatetraenoic acid skeleton (a c20-fatty acid, with the chain bearing three hydroxyl groups and four double bonds). Lipoxins have four double bonds, which are all conjugated. In some cases a hydroxyl group is substituted by a C=O group. Based on a literature review very few articles have been published on DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)).

Structure

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

DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309182106392D          

 44 43  0  0  1  0            999 V2000
   24.1444   -6.4801    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
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9764   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5734   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8592   -6.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7169   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4636   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7495   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -5.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3213   -6.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6072   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8931   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4649   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -4.9576    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  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4 21  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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 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
 21 22  2  0  0  0  0
 21 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  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0294903
     RDKit          3D
DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
106105  0  0  0  0  0  0  0  0999 V2000
   15.8265   -0.6462    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6889   -1.6321    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8460   -1.7428   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   -2.6526   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -2.3723    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -1.0414    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3154   -0.7440   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    0.6380   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    1.0605   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    2.3715   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.1982   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    3.4522   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    2.9527    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.4382    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.9863    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.3973    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.3183    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9096   -0.4738   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.5875    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.0230    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.4742    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.3851   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.0677    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.6280    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.8745    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.4563   -0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8944   -1.1579    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.0807   -1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138   -1.2176   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.2649   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    0.4184   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.6714   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9495    1.6796   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6793    2.9098   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    3.0065    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5430    1.9171    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1519    0.9508    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8838   -0.4515    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5475   -0.7503    1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6236   -1.3661    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1378   -1.1852    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8961   -2.0880   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3673   -1.9580    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9218   -0.5859   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -0.8992    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5239    0.3737    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9557   -0.5665   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1781   -2.5834    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -1.2938    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -2.1739   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5802   -0.7279   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622   -2.6391   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0023   -3.7142   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -3.1339    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775   -2.5445    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -0.1976    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1659   -1.0673    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -1.5189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094   -0.6351   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    1.3995   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    0.5122    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.2399   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131    1.1037   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.6302   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450    3.1403   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.3841   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    1.9516    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    3.6633   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    4.2623   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.8745    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.1179    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.7185   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.3272   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.9365    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.4956    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.8174    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4398    1.0300    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.0959   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -1.1821   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2163    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.5817   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -1.8514    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -1.8273   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.4625   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.1220   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -0.4782   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.5792   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.0065   -0.6197    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3578    0.1338    0.4294 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
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 12 68  1  0
 12 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 18 73  1  0
 19 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  6
 27 83  1  0
 28 84  1  6
 29 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  1
 39 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
M  END

DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309182106392D          

 44 43  0  0  1  0            999 V2000
   24.1444   -6.4801    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
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9764   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5734   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8592   -6.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7169   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4636   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7495   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -5.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3213   -6.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6072   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8931   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4649   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -4.9576    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  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4 21  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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 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
 21 22  2  0  0  0  0
 21 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  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0294903

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O8/c1-3-5-7-8-9-10-11-12-17-21-27-35(41)43-29-32(38)30-44-36(42)28-22-26-34(40)33(39)25-20-16-14-13-15-19-24-31(37)23-18-6-4-2/h13-16,19-20,24-25,31-34,37-40H,3-12,17-18,21-23,26-30H2,1-2H3/b15-13-,16-14+,24-19+,25-20+/t31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
VOGPRJOAOSSVMH-BSWQXQMNSA-N

> <FORMULA>
C36H62O8

> <MOLECULAR_WEIGHT>
622.884

> <EXACT_MASS>
622.444468956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31880702095773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.463450079333331

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933288275123203

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.3435430446278

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759701543312046

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
181.15879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0294903
     RDKit          3D
DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
106105  0  0  0  0  0  0  0  0999 V2000
   15.8265   -0.6462    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6889   -1.6321    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8460   -1.7428   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   -2.6526   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -2.3723    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -1.0414    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3154   -0.7440   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    0.6380   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    1.0605   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    2.3715   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.1982   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    3.4522   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    2.9527    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.4382    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.9863    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.3973    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.3183    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9096   -0.4738   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.5875    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.0230    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.4742    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.3851   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.0677    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.6280    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.8745    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.4563   -0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8944   -1.1579    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.0807   -1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138   -1.2176   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.2649   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    0.4184   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.6714   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9495    1.6796   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6793    2.9098   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    3.0065    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5430    1.9171    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1519    0.9508    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8838   -0.4515    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5475   -0.7503    1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6236   -1.3661    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1378   -1.1852    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8961   -2.0880   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3673   -1.9580    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9218   -0.5859   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -0.8992    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5239    0.3737    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9557   -0.5665   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1781   -2.5834    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -1.2938    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -2.1739   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5802   -0.7279   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622   -2.6391   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0023   -3.7142   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -3.1339    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775   -2.5445    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -0.1976    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1659   -1.0673    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -1.5189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094   -0.6351   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    1.3995   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    0.5122    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.2399   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131    1.1037   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.6302   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450    3.1403   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.3841   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    1.9516    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    3.6633   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    4.2623   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.8745    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.1179    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.7185   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.3272   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.9365    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.4956    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.8174    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.1893    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    1.0300    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.0959   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -1.1821   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2163    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.5817   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -1.8514    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -1.8273   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.4625   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.1220   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -0.4782   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.5792   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997    0.7540    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    3.8494   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803    4.0450    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7644    2.5178    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1224    1.2520    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2897   -0.7093    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -1.4508    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4286   -1.0889   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3333   -2.3886    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3506   -1.3184    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3928   -0.1325    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6592   -1.7951   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5959   -3.1540    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893   -2.1871    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9673   -2.6807   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7775   -0.3232   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0065   -0.6197    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3578    0.1338    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 18 73  1  0
 19 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  6
 27 83  1  0
 28 84  1  6
 29 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  1
 39 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
M  END

HEADER    PROTEIN                                 18-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-21         0                                  
HETATM    1  C   UNK     0      45.070 -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 -10.024   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      43.275 -15.205   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.736  -9.254   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      43.736  -7.814   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      42.403 -10.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.070  -9.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.737 -10.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.404  -9.254   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      38.404  -7.814   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      37.071 -10.025   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      37.071 -11.465   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      35.738  -9.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.405 -10.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.072  -9.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.739 -10.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.405  -9.254   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.865  -9.254   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.532 -10.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.199  -9.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.866 -10.025   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.866 -11.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.533  -9.254   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.200 -10.025   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.867  -9.254   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.534 -10.025   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.201  -9.254   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    3                                                  
CONECT    3    2    5                                                       
CONECT    4    1   21                                                       
CONECT    5    3    7                                                       
CONECT    6    2                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   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                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0294903
HETATM    1  C1  UNL     1      15.827  -0.646   0.426  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.689  -1.632   0.734  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.846  -1.743  -0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.677  -2.653  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.646  -2.372   0.613  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.984  -1.041   0.560  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.315  -0.744  -0.754  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.651   0.638  -0.572  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.998   1.060  -1.862  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.292   2.371  -1.696  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.210   2.198  -0.695  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.356   3.452  -0.460  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.342   2.953   0.555  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.355   3.438   1.691  1.00  0.00           O  
HETATM   15  O2  UNL     1       4.443   1.986   0.222  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.463   1.397   1.028  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.821   0.318   0.112  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.910  -0.474  -0.360  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.004  -0.588   0.995  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.880   0.023   1.494  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.146   0.474   0.636  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.104   0.385  -0.587  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.311   1.068   1.326  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.573   0.628   0.566  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.551  -0.874   0.507  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.768  -1.456  -0.066  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.894  -1.158   0.732  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.153  -1.081  -1.467  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.114  -1.218  -2.332  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.790   0.265  -1.449  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.995   0.418  -0.936  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.733   1.671  -0.850  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.950   1.680  -0.288  1.00  0.00           C  
HETATM   34  C27 UNL     1      -8.679   2.910  -0.202  1.00  0.00           C  
HETATM   35  C28 UNL     1      -9.877   3.007   0.334  1.00  0.00           C  
HETATM   36  C29 UNL     1     -10.543   1.917   0.869  1.00  0.00           C  
HETATM   37  C30 UNL     1     -11.152   0.951   1.352  1.00  0.00           C  
HETATM   38  C31 UNL     1     -10.884  -0.451   1.543  1.00  0.00           C  
HETATM   39  O8  UNL     1      -9.548  -0.750   1.592  1.00  0.00           O  
HETATM   40  C32 UNL     1     -11.624  -1.366   0.578  1.00  0.00           C  
HETATM   41  C33 UNL     1     -13.138  -1.185   0.766  1.00  0.00           C  
HETATM   42  C34 UNL     1     -13.896  -2.088  -0.140  1.00  0.00           C  
HETATM   43  C35 UNL     1     -15.367  -1.958   0.050  1.00  0.00           C  
HETATM   44  C36 UNL     1     -15.922  -0.586  -0.219  1.00  0.00           C  
HETATM   45  H1  UNL     1      16.760  -0.899   0.956  1.00  0.00           H  
HETATM   46  H2  UNL     1      15.524   0.374   0.741  1.00  0.00           H  
HETATM   47  H3  UNL     1      15.956  -0.567  -0.683  1.00  0.00           H  
HETATM   48  H4  UNL     1      15.178  -2.583   1.003  1.00  0.00           H  
HETATM   49  H5  UNL     1      14.137  -1.294   1.623  1.00  0.00           H  
HETATM   50  H6  UNL     1      14.521  -2.174  -1.294  1.00  0.00           H  
HETATM   51  H7  UNL     1      13.580  -0.728  -0.881  1.00  0.00           H  
HETATM   52  H8  UNL     1      12.162  -2.639  -1.415  1.00  0.00           H  
HETATM   53  H9  UNL     1      13.002  -3.714  -0.293  1.00  0.00           H  
HETATM   54  H10 UNL     1      10.826  -3.134   0.459  1.00  0.00           H  
HETATM   55  H11 UNL     1      11.978  -2.544   1.660  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.632  -0.198   0.814  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.166  -1.067   1.328  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.571  -1.519  -1.032  1.00  0.00           H  
HETATM   59  H15 UNL     1      11.009  -0.635  -1.601  1.00  0.00           H  
HETATM   60  H16 UNL     1      10.437   1.400  -0.335  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.971   0.512   0.271  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.299   0.240  -2.146  1.00  0.00           H  
HETATM   63  H19 UNL     1       9.813   1.104  -2.634  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.829   2.630  -2.673  1.00  0.00           H  
HETATM   65  H21 UNL     1       9.045   3.140  -1.418  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.534   1.384  -1.060  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.605   1.952   0.322  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.859   3.663  -1.413  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.942   4.262  -0.035  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.844   0.874   1.902  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.683   2.118   1.360  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.248   0.718  -0.682  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.481  -1.327  -0.688  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.683  -0.937   1.829  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.715  -1.496   0.383  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.395   0.817   2.395  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.234   2.189   1.275  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.440   1.030   1.114  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.460   1.096  -0.440  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.617  -1.182  -0.022  1.00  0.00           H  
HETATM   81  H37 UNL     1      -2.485  -1.216   1.580  1.00  0.00           H  
HETATM   82  H38 UNL     1      -3.720  -2.582  -0.067  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.991  -1.851   1.425  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.959  -1.827  -1.831  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.830  -0.463  -2.851  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.306   1.122  -1.863  1.00  0.00           H  
HETATM   87  H43 UNL     1      -6.476  -0.478  -0.566  1.00  0.00           H  
HETATM   88  H44 UNL     1      -6.320   2.579  -1.229  1.00  0.00           H  
HETATM   89  H45 UNL     1      -8.300   0.754   0.059  1.00  0.00           H  
HETATM   90  H46 UNL     1      -8.270   3.849  -0.582  1.00  0.00           H  
HETATM   91  H47 UNL     1     -10.280   4.045   0.338  1.00  0.00           H  
HETATM   92  H48 UNL     1     -11.764   2.518   0.559  1.00  0.00           H  
HETATM   93  H49 UNL     1     -12.122   1.252   1.868  1.00  0.00           H  
HETATM   94  H50 UNL     1     -11.290  -0.709   2.591  1.00  0.00           H  
HETATM   95  H51 UNL     1      -9.271  -1.451   0.955  1.00  0.00           H  
HETATM   96  H52 UNL     1     -11.429  -1.089  -0.477  1.00  0.00           H  
HETATM   97  H53 UNL     1     -11.333  -2.389   0.770  1.00  0.00           H  
HETATM   98  H54 UNL     1     -13.351  -1.318   1.840  1.00  0.00           H  
HETATM   99  H55 UNL     1     -13.393  -0.132   0.495  1.00  0.00           H  
HETATM  100  H56 UNL     1     -13.659  -1.795  -1.187  1.00  0.00           H  
HETATM  101  H57 UNL     1     -13.596  -3.154   0.049  1.00  0.00           H  
HETATM  102  H58 UNL     1     -15.589  -2.187   1.118  1.00  0.00           H  
HETATM  103  H59 UNL     1     -15.967  -2.681  -0.546  1.00  0.00           H  
HETATM  104  H60 UNL     1     -15.778  -0.323  -1.296  1.00  0.00           H  
HETATM  105  H61 UNL     1     -17.007  -0.620   0.051  1.00  0.00           H  
HETATM  106  H62 UNL     1     -15.358   0.134   0.429  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   70   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   74   75
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   28   82
CONECT   27   83
CONECT   28   29   30   84
CONECT   29   85
CONECT   30   31   31   86
CONECT   31   32   87
CONECT   32   33   33   88
CONECT   33   34   89
CONECT   34   35   35   90
CONECT   35   36   91
CONECT   36   37   37   92
CONECT   37   38   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   96   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44  102  103
CONECT   44  104  105  106
END

HMDB0294903
     RDKit          3D
DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
106105  0  0  0  0  0  0  0  0999 V2000
   15.8265   -0.6462    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6889   -1.6321    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8460   -1.7428   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   -2.6526   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -2.3723    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -1.0414    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3154   -0.7440   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    0.6380   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    1.0605   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922    2.3715   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.1982   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    3.4522   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    2.9527    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.4382    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.9863    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.3973    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.3183    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9096   -0.4738   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.5875    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.0230    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.4742    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.3851   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.0677    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.6280    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.8745    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.4563   -0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8944   -1.1579    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -1.0807   -1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138   -1.2176   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.2649   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    0.4184   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.6714   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9495    1.6796   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6793    2.9098   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    3.0065    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5430    1.9171    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1519    0.9508    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8838   -0.4515    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5475   -0.7503    1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6236   -1.3661    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1378   -1.1852    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8961   -2.0880   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3673   -1.9580    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9218   -0.5859   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -0.8992    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5239    0.3737    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9557   -0.5665   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1781   -2.5834    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -1.2938    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -2.1739   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5802   -0.7279   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622   -2.6391   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0023   -3.7142   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -3.1339    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775   -2.5445    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -0.1976    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1659   -1.0673    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -1.5189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094   -0.6351   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    1.3995   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    0.5122    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.2399   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131    1.1037   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    2.6302   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450    3.1403   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.3841   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    1.9516    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    3.6633   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    4.2623   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.8745    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.1179    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.7185   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.3272   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.9365    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.4956    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.8174    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.1893    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    1.0300    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.0959   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -1.1821   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.2163    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.5817   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -1.8514    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -1.8273   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.4625   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.1220   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758   -0.4782   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.5792   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997    0.7540    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699    3.8494   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803    4.0450    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7644    2.5178    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1224    1.2520    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2897   -0.7093    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -1.4508    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4286   -1.0889   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3333   -2.3886    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3506   -1.3184    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3928   -0.1325    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6592   -1.7951   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5959   -3.1540    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5893   -2.1871    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9673   -2.6807   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7775   -0.3232   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0065   -0.6197    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3578    0.1338    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 26 28  1  0
 28 29  1  0
 28 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
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  1 45  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-2-Hydroxy-3-(tridecanoyloxy)propyl (5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid	HMDB

Chemical Formula

C₃₆H₆₂O₈

Average Molecular Weight

622.884

Monoisotopic Molecular Weight

622.444468956

IUPAC Name

(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

Traditional Name

(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCCC

InChI Identifier

InChI=1S/C36H62O8/c1-3-5-7-8-9-10-11-12-17-21-27-35(41)43-29-32(38)30-44-36(42)28-22-26-34(40)33(39)25-20-16-14-13-15-19-24-31(37)23-18-6-4-2/h13-16,19-20,24-25,31-34,37-40H,3-12,17-18,21-23,26-30H2,1-2H3/b15-13-,16-14+,24-19+,25-20+/t31-,32-,33-,34-/m1/s1

InChI Key

VOGPRJOAOSSVMH-BSWQXQMNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lipoxins. These are eicosanoids with a trihydroxyicosatetraenoic acid skeleton (a c20-fatty acid, with the chain bearing three hydroxyl groups and four double bonds). Lipoxins have four double bonds, which are all conjugated. In some cases a hydroxyl group is substituted by a C=O group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Lipoxins

Alternative Parents

Substituents

Lipoxin
Hydroxyeicosapolyenoic acid
Long chain fatty alcohol
Diradylglycerol
Diacylglycerol
1,3-acyl-sn-glycerol
Fatty alcohol
Glycerolipid
Fatty acid ester
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0294903)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	6.57	ALOGPS
logP	7.46	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	181.16 m³·mol⁻¹	ChemAxon
Polarizability	76.32 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
AllCCS	[M+H]+	257.623	32859911
AllCCS	[M+H-H2O]+	256.947	32859911
AllCCS	[M+Na]+	258.383	32859911
AllCCS	[M+NH4]+	258.218	32859911
AllCCS	[M-H]-	251.818	32859911
AllCCS	[M+Na-2H]-	257.191	32859911
AllCCS	[M+HCOO]-	263.191	32859911
DeepCCS	[M+H]+	244.174	30932474
DeepCCS	[M-H]-	242.349	30932474
DeepCCS	[M-2H]-	275.591	30932474
DeepCCS	[M+Na]+	249.78	30932474

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.	7.2 minutes	32390414
Predicted by Siyang on May 30, 2022	25.0603 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4611.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	783.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1232.1 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	847.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2544.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	908.5 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	2356.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	883.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	160.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	349.2 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

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

Not Available

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

157003010

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

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. 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

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. 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

8. 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

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. 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

Transporters

Enzyme Details

1. 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 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0294903)

MOL for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D MOL for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D SDF for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D-SDF for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

PDB for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D PDB for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

SMILES for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

INCHI for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Structure for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D Structure for HMDB0294903 (DG(13:0/0:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Enzymes

Transporters