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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

2021-09-19 17:13:04 UTC

Update Date

2022-11-30 20:10:49 UTC

HMDB ID

HMDB0298584

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(PGJ2/0:0/i-13:0)

Description

DG(PGJ2/0:0/i-13:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.

Structure

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


  Mrv1652309192119132D          

 43 43  0  0  1  0            999 V2000
    2.8859   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -4.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6954   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -6.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -4.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4241   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -3.6678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9933   -4.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0293   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
  1 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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 26 43  1  1  0  0  0
M  END

HMDB0298584
     RDKit          3D
DG(PGJ2/0:0/i-13:0)
103103  0  0  0  0  0  0  0  0999 V2000
   13.3887   -1.5655   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9301   -0.9621   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792    0.0851   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -0.4487   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269   -1.5458   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.0342   -1.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1931   -2.5375   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072   -0.8892   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -0.3108   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.8408   -0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1869    0.8821   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.6719   -3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.3008   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.5605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4665   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0307    1.6743   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.3557   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.0239    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    3.2140    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    3.0891    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.7162    2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3299    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.4605    2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456    2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.3508    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.8931    0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4545   -1.0124    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.1438    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -2.1972    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4270    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -2.6774    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -2.4187    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -2.0697    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -0.7280    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.4483    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    0.7035    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    0.8454    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.3493    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1060   -0.0541   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2701    0.4136    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4226    0.6269   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9708    1.6463   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6534   -0.6856   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.7533   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2113   -0.9817   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285   -2.5579   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330   -0.4478   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -1.7888    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744    0.9751   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    0.4080    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -0.7408   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    0.3828   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279   -2.3663   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582   -1.0854    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.8410   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -1.7354   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.4755   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -0.6592    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.7980   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498   -0.8994   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3439   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.1290    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    2.5587   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.7311   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.4707   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.6717    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.6822    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    4.0197    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.3288    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    4.0527    2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    2.7799    4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    3.4359    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.3201    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.0178    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9527   -2.3347    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4556   -0.6875    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.3618    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    0.5721    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    0.0208    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    1.7110    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628    1.7362    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2796    1.1613    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -0.7079   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2047   -1.1089    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8646    0.5843   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7463   -0.8688   -1.8423 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
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 11 13  1  0
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 19 20  1  0
 20 21  1  0
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 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
 41 43  1  0
 15 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  8 57  1  0
  9 58  1  0
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 26 75  1  6
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 40 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
M  END


  Mrv1652309192119132D          

 43 43  0  0  1  0            999 V2000
    2.8859   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -4.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6954   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -6.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -4.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4241   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -3.6678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9933   -4.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0293   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
  1 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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 26 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0298584

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-4-5-13-20-31(37)24-25-33-30(23-26-34(33)39)19-15-11-12-17-22-36(41)43-28-32(38)27-42-35(40)21-16-10-8-6-7-9-14-18-29(2)3/h11,15,23-26,29-33,37-38H,4-10,12-14,16-22,27-28H2,1-3H3/b15-11-,25-24+/t30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
ASEFQLRKIIDKLH-VKOSTWSMSA-N

> <FORMULA>
C36H60O7

> <MOLECULAR_WEIGHT>
604.869

> <EXACT_MASS>
604.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.13548644842975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 11-methyldodecanoate

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
8.631206404333334

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.998491057815826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631034956642797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555245557833

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
175.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0298584
     RDKit          3D
DG(PGJ2/0:0/i-13:0)
103103  0  0  0  0  0  0  0  0999 V2000
   13.3887   -1.5655   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9301   -0.9621   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792    0.0851   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -0.4487   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269   -1.5458   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.0342   -1.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1931   -2.5375   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072   -0.8892   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -0.3108   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.8408   -0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1869    0.8821   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.6719   -3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.3008   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.5605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4665   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0307    1.6743   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.3557   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.0239    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    3.2140    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    3.0891    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.7162    2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3299    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.4605    2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456    2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.3508    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.8931    0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4545   -1.0124    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.1438    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -2.1972    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4270    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -2.6774    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -2.4187    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -2.0697    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -0.7280    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.4483    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    0.7035    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    0.8454    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.3493    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1060   -0.0541   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2701    0.4136    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4226    0.6269   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9708    1.6463   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6534   -0.6856   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.7533   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2113   -0.9817   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285   -2.5579   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330   -0.4478   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -1.7888    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744    0.9751   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    0.4080    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -0.7408   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    0.3828   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279   -2.3663   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582   -1.0854    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.8410   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -1.7354   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.4755   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -0.6592    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.7980   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498   -0.8994   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3439   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.1290    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    2.5587   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.7311   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.4707   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.6717    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.6822    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    4.0197    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.3288    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    4.0527    2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    2.7799    4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    3.4359    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.3201    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.0178    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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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  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 15 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  1
 13 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  6
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
M  END

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0       5.387  -3.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.281  -6.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.052  -6.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.052  -8.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.298  -9.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.822 -10.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.718 -10.769   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.623 -12.015   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.194  -9.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.658  -8.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.978  -7.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.443  -6.847   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.588  -7.877   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.763  -5.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.228  -4.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.548  -3.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.013  -2.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.333  -1.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.721  -4.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.054  -3.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.388  -4.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.722  -3.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.055  -4.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.055  -6.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.389  -3.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.723  -4.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.056  -3.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.390  -4.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.724  -3.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.057  -4.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.391  -3.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.725  -4.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.058  -3.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.392  -4.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.726  -3.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.392  -6.090   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.054  -2.240   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    1   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   26                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0298584
HETATM    1  C1  UNL     1      13.389  -1.565  -1.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.930  -0.962  -0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.879   0.085  -0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.636  -0.449  -1.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.027  -1.546  -0.434  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.802  -2.034  -1.192  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.193  -2.538  -2.454  1.00  0.00           O  
HETATM    8  C7  UNL     1       7.907  -0.889  -1.399  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.181  -0.311  -0.453  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.323   0.841  -0.836  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.187   0.882  -2.346  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.625   1.672  -3.163  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.367  -0.301  -2.617  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.596  -0.561  -1.555  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.875   0.467  -0.507  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.031   1.674  -0.907  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.627   1.356  -0.614  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.852   2.024   0.183  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.279   3.214   0.913  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.246   3.089   2.395  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.918   2.716   2.972  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.473   1.330   2.655  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.389   0.460   2.458  1.00  0.00           O  
HETATM   24  O4  UNL     1      -0.822   0.946   2.566  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.300  -0.351   2.276  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.944  -0.893   0.967  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.454  -1.012   0.716  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.631  -2.144   0.532  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.973  -2.197   0.800  1.00  0.00           O  
HETATM   30  C24 UNL     1      -3.671  -2.427   1.942  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.964  -2.677   2.992  1.00  0.00           O  
HETATM   32  C25 UNL     1      -5.147  -2.419   2.096  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.865  -2.070   0.839  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.611  -0.728   0.266  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.913   0.448   1.089  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.237   0.703   1.655  1.00  0.00           C  
HETATM   37  C30 UNL     1      -8.433   0.845   0.798  1.00  0.00           C  
HETATM   38  C31 UNL     1      -8.864  -0.349   0.045  1.00  0.00           C  
HETATM   39  C32 UNL     1     -10.106  -0.054  -0.787  1.00  0.00           C  
HETATM   40  C33 UNL     1     -11.270   0.414   0.029  1.00  0.00           C  
HETATM   41  C34 UNL     1     -12.423   0.627  -0.962  1.00  0.00           C  
HETATM   42  C35 UNL     1     -11.971   1.646  -1.974  1.00  0.00           C  
HETATM   43  C36 UNL     1     -12.653  -0.686  -1.645  1.00  0.00           C  
HETATM   44  H1  UNL     1      12.546  -1.753  -2.432  1.00  0.00           H  
HETATM   45  H2  UNL     1      14.211  -0.982  -2.204  1.00  0.00           H  
HETATM   46  H3  UNL     1      13.828  -2.558  -1.506  1.00  0.00           H  
HETATM   47  H4  UNL     1      13.833  -0.448  -0.007  1.00  0.00           H  
HETATM   48  H5  UNL     1      12.608  -1.789   0.226  1.00  0.00           H  
HETATM   49  H6  UNL     1      12.274   0.975  -1.133  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.556   0.408   0.398  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.789  -0.741  -2.332  1.00  0.00           H  
HETATM   52  H9  UNL     1       9.892   0.383  -1.312  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.728  -2.366  -0.260  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.758  -1.085   0.523  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.281  -2.841  -0.677  1.00  0.00           H  
HETATM   56  H13 UNL     1       9.169  -1.735  -3.064  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.834  -0.476  -2.424  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.206  -0.659   0.561  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.629   1.798  -0.437  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.350  -0.899  -3.512  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.884  -1.344  -1.409  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.727   0.129   0.510  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.445   2.559  -0.426  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.125   1.731  -2.033  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.216   0.471  -1.118  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.783   1.672   0.260  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.222   3.682   0.543  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.504   4.020   0.646  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.004   2.329   2.733  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.570   4.053   2.878  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.944   2.780   4.103  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.127   3.436   2.671  1.00  0.00           H  
HETATM   73  H30 UNL     1      -2.428  -0.320   2.345  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.930  -1.018   3.089  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.283  -0.100   0.181  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.694  -1.974   0.869  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.078  -3.059   0.924  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.481  -2.194  -0.608  1.00  0.00           H  
HETATM   79  H36 UNL     1      -5.462  -1.797   2.966  1.00  0.00           H  
HETATM   80  H37 UNL     1      -5.442  -3.460   2.359  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.476  -2.810   0.060  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.953  -2.335   0.883  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.924  -0.706  -0.799  1.00  0.00           H  
HETATM   84  H41 UNL     1      -4.456  -0.687   0.132  1.00  0.00           H  
HETATM   85  H42 UNL     1      -5.670   1.362   0.432  1.00  0.00           H  
HETATM   86  H43 UNL     1      -5.095   0.572   1.889  1.00  0.00           H  
HETATM   87  H44 UNL     1      -7.482   0.021   2.530  1.00  0.00           H  
HETATM   88  H45 UNL     1      -7.148   1.711   2.206  1.00  0.00           H  
HETATM   89  H46 UNL     1      -8.363   1.736   0.113  1.00  0.00           H  
HETATM   90  H47 UNL     1      -9.280   1.161   1.498  1.00  0.00           H  
HETATM   91  H48 UNL     1      -8.121  -0.708  -0.643  1.00  0.00           H  
HETATM   92  H49 UNL     1      -9.205  -1.109   0.790  1.00  0.00           H  
HETATM   93  H50 UNL     1     -10.384  -1.060  -1.221  1.00  0.00           H  
HETATM   94  H51 UNL     1      -9.865   0.584  -1.646  1.00  0.00           H  
HETATM   95  H52 UNL     1     -11.511  -0.318   0.800  1.00  0.00           H  
HETATM   96  H53 UNL     1     -11.004   1.425   0.436  1.00  0.00           H  
HETATM   97  H54 UNL     1     -13.325   0.993  -0.428  1.00  0.00           H  
HETATM   98  H55 UNL     1     -12.784   2.353  -2.257  1.00  0.00           H  
HETATM   99  H56 UNL     1     -11.649   1.173  -2.929  1.00  0.00           H  
HETATM  100  H57 UNL     1     -11.109   2.224  -1.557  1.00  0.00           H  
HETATM  101  H58 UNL     1     -12.348  -1.539  -0.996  1.00  0.00           H  
HETATM  102  H59 UNL     1     -12.125  -0.807  -2.605  1.00  0.00           H  
HETATM  103  H60 UNL     1     -13.746  -0.869  -1.842  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    8   55
CONECT    7   56
CONECT    8    9    9   57
CONECT    9   10   58
CONECT   10   11   15   59
CONECT   11   12   12   13
CONECT   13   14   14   60
CONECT   14   15   61
CONECT   15   16   62
CONECT   16   17   63   64
CONECT   17   18   18   65
CONECT   18   19   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   73   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   77   78
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   79   80
CONECT   33   34   81   82
CONECT   34   35   83   84
CONECT   35   36   85   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39   91   92
CONECT   39   40   93   94
CONECT   40   41   95   96
CONECT   41   42   43   97
CONECT   42   98   99  100
CONECT   43  101  102  103
END

HMDB0298584
     RDKit          3D
DG(PGJ2/0:0/i-13:0)
103103  0  0  0  0  0  0  0  0999 V2000
   13.3887   -1.5655   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9301   -0.9621   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792    0.0851   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -0.4487   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269   -1.5458   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -2.0342   -1.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1931   -2.5375   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072   -0.8892   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -0.3108   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.8408   -0.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1869    0.8821   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252    1.6719   -3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.3008   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.5605   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4665   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0307    1.6743   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.3557   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.0239    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    3.2140    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    3.0891    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.7162    2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3299    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.4605    2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456    2.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -0.3508    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -0.8931    0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4545   -1.0124    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.1438    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -2.1972    0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -2.4270    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -2.6774    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -2.4187    2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -2.0697    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -0.7280    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.4483    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370    0.7035    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    0.8454    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8639   -0.3493    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1060   -0.0541   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2701    0.4136    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4226    0.6269   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9708    1.6463   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6534   -0.6856   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.7533   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2113   -0.9817   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285   -2.5579   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330   -0.4478   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -1.7888    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744    0.9751   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    0.4080    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -0.7408   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    0.3828   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279   -2.3663   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582   -1.0854    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   -2.8410   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -1.7354   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.4755   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -0.6592    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.7980   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498   -0.8994   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.3439   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.1290    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    2.5587   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.7311   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.4707   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.6717    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.6822    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    4.0197    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.3288    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    4.0527    2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    2.7799    4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    3.4359    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.3201    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.0178    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.0998    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.9735    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -3.0591    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.1944   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -1.7967    2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -3.4597    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763   -2.8102    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9527   -2.3347    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -0.7064   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.6875    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.3618    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    0.5721    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    0.0208    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    1.7110    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628    1.7362    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2796    1.1613    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -0.7079   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2047   -1.1089    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3836   -1.0597   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646    0.5843   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5109   -0.3176    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0041    1.4250    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3250    0.9932   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7836    2.3531   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6487    1.1725   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1092    2.2238   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3483   -1.5389   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1246   -0.8075   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7463   -0.8688   -1.8423 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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  8  9  2  0
  9 10  1  0
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 43103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 11-methyldodecanoic acid	Generator

Chemical Formula

C₃₆H₆₀O₇

Average Molecular Weight

604.869

Monoisotopic Molecular Weight

604.433904272

IUPAC Name

(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 11-methyldodecanoate

Traditional Name

(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 11-methyldodecanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C)C=CC1=O

InChI Identifier

InChI=1S/C36H60O7/c1-4-5-13-20-31(37)24-25-33-30(23-26-34(33)39)19-15-11-12-17-22-36(41)43-28-32(38)27-42-35(40)21-16-10-8-6-7-9-14-18-29(2)3/h11,15,23-26,29-33,37-38H,4-10,12-14,16-22,27-28H2,1-3H3/b15-11-,25-24+/t30-,31-,32-,33+/m0/s1

InChI Key

ASEFQLRKIIDKLH-VKOSTWSMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Endogenous (HMDB: HMDB0298584)

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	7.06	ALOGPS
logP	8.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	175.85 m³·mol⁻¹	ChemAxon
Polarizability	74.14 Å³	ChemAxon
Number of Rings	1	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]+	251.708	32859911
AllCCS	[M+H-H2O]+	251.043	32859911
AllCCS	[M+Na]+	252.45	32859911
AllCCS	[M+NH4]+	252.289	32859911
AllCCS	[M-H]-	235.793	32859911
AllCCS	[M+Na-2H]-	240.992	32859911
AllCCS	[M+HCOO]-	246.808	32859911
DeepCCS	[M+H]+	252.332	30932474
DeepCCS	[M-H]-	250.436	30932474
DeepCCS	[M-2H]-	283.678	30932474
DeepCCS	[M+Na]+	257.948	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	27.2644 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4606.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	395.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	301.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	770.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1318.6 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	975.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2684.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	904.6 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	2493.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	889.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	650.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.0 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

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(PGJ2/0:0/i-13:0),3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4445.7	Semi standard non polar	33892256
DG(PGJ2/0:0/i-13:0),3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4020.3	Standard non polar	33892256
DG(PGJ2/0:0/i-13:0),3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4855.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 10V, Positive-QTOF	splash10-05tr-5534092000-180cd3b63f1ed6971f4b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 20V, Positive-QTOF	splash10-05fr-9341020000-de7c5cbf00e0569f58a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 40V, Positive-QTOF	splash10-0a4l-9401000000-a0e23b30dbbb32b882ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 10V, Negative-QTOF	splash10-03dr-2193012000-a016dc2aff7e6efcee7c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 20V, Negative-QTOF	splash10-0hft-4479000000-f306ebe67cd6620e4964	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/0:0/i-13:0) 40V, Negative-QTOF	splash10-06a0-1393000000-05400635db544d576b31	2021-10-21	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

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Phenol Explorer Compound ID

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FooDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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General References

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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(PGJ2/0:0/i-13:0) (HMDB0298584)

MOL for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

3D MOL for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

3D SDF for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

3D-SDF for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

PDB for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

3D PDB for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

SMILES for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

INCHI for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

Structure for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

3D Structure for HMDB0298584 (DG(PGJ2/0:0/i-13:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes

Transporters