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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 23:03:10 UTC

Update Date

2022-11-30 20:09:43 UTC

HMDB ID

HMDB0296088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(PGJ2/19:0/0:0)

Description

DG(PGJ2/19:0/0:0) belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on DG(PGJ2/19:0/0:0).

Structure

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


  Mrv1652309192101032D          

 49 49  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
   -2.5517   -2.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -6.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -6.9379    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
    4.3148   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -1.1998    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
    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
   15.0319   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8898   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6042   -2.0248    0.0000 C   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  6  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
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0296088
     RDKit          3D
DG(PGJ2/19:0/0:0)
121121  0  0  0  0  0  0  0  0999 V2000
   17.1717    0.7311    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.6074    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2695    2.2238    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    1.1317   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6875    0.2993    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319   -0.8069   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1489   -1.6893    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9836   -0.8789    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271   -1.7505    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067   -1.2039    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.9325    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.0572    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    0.3138   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.6882   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.7911   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -1.3605    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.5880    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.4102   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.7057   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    0.5238   -0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -1.4032   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.8413   -1.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4074   -1.1415   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.6241   -3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.4324   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.9537   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.3606   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.2430   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    0.7971   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    1.4880   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235    1.9348   -3.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009    0.7958   -3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7481    0.6473   -3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624    1.6672   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5252    1.1589   -0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3690    0.6158   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756    1.4187    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8468    2.5917    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    3.6800    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245    2.2543   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1060    1.7735    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0078    1.7948    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9945    1.3573    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1354    2.1695    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3046   -0.0786    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8585   -0.7618    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1545   -0.1989    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7571   -0.9155    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.9860   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6683    1.2823    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6102   -0.1366    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9226    0.3314    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951    2.4332    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6156    1.0601    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006    2.7896   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5350    2.9078    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    0.5240   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523    1.6723   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.1883    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194    0.9859    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   -1.3950   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -0.3580   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -2.4501    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996   -2.1708    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.2971    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4835   -0.0968    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -2.6986    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -2.1568    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.2014    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -1.8386    3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -1.9146    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   -0.4487    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -0.6677   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587    0.8429    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.0638   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.9905    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -1.2064   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -0.2071   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -2.3001   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.6023    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.2956    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.8319    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.2701    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.3670    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.7360   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -2.3170    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.2363   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.2659   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.7778   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -0.7805   -4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.5375   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.1758    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -0.1108   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    1.4423   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    2.4131   -3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    0.8880   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010    2.7439   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048    2.3516   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   -0.0066   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548   -0.2797   -3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.6413   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3234    1.8839   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3302    0.3638   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -0.3317   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    1.2263    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.1431   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.4003    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    2.2046    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5752    1.6681    4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8689    3.1161    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0370   -0.2698    4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3899   -0.6382    3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0336   -1.8452    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1338   -0.8191    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8940   -0.2872    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1130    0.9075    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309192101032D          

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    4.3148   -2.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.6042   -2.0248    0.0000 C   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
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  7  8  2  0  0  0  0
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 10  9  1  1  0  0  0
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  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0296088

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-42(47)49-38(34-43)35-48-41(46)28-24-21-20-23-26-36-30-33-40(45)39(36)32-31-37(44)27-22-6-4-2/h20,23,30-33,36-39,43-44H,3-19,21-22,24-29,34-35H2,1-2H3/b23-20-,32-31+/t36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
VKCYKXYBSALMQG-ACTFZBAQSA-N

> <FORMULA>
C42H72O7

> <MOLECULAR_WEIGHT>
689.031

> <EXACT_MASS>
688.527804658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2104187094795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-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}propan-2-yl nonadecanoate

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
11.456167962999999

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.999950628531664

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137970306391

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555717105954

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
203.50819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-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}propan-2-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0296088
     RDKit          3D
DG(PGJ2/19:0/0:0)
121121  0  0  0  0  0  0  0  0999 V2000
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   15.2695    2.2238    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0319   -0.8069   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1489   -1.6893    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1271   -1.7505    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067   -1.2039    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.9325    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.0572    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    0.3138   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.6882   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.7911   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4074   -1.1415   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.6241   -3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6077   -0.9537   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6009    0.7958   -3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9756    1.4187    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6409    3.6800    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245    2.2543   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1060    1.7735    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0078    1.7948    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9945    1.3573    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1354    2.1695    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3046   -0.0786    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8585   -0.7618    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7571   -0.9155    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.9860   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6683    1.2823    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6102   -0.1366    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6951    2.4332    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5350    2.9078    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    0.5240   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523    1.6723   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.1883    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194    0.9859    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   -1.3950   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -0.3580   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -2.4501    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996   -2.1708    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.2971    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4835   -0.0968    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -2.6986    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -2.1568    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.2014    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -1.8386    3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -1.9146    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   -0.4487    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -0.6677   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8233   -2.2956    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.8319    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.2701    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.3670    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.7360   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -2.3170    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.2363   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.2659   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.7778   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -0.7805   -4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.5375   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.1758    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -0.1108   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8326    0.8880   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5048    2.3516   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   -0.0066   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548   -0.2797   -3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.6413   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3234    1.8839   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3302    0.3638   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -0.3317   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    1.2263    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.1431   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.4003    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    2.2046    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5752    1.6681    4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8689    3.1161    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0336   -1.8452    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1338   -0.8191    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8940   -0.2872    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1130    0.9075    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0206   -1.9709    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7342   -0.4160    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4790   -1.9969   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6172   -0.8683   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1716   -0.1831   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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      -4.763  -5.340   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.588  -7.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.267  -9.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.412 -10.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.092 -11.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.236 -12.951   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       8.054  -2.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.388  -1.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.388  -4.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.722  -3.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.722  -2.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.055  -4.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.389  -3.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.723  -4.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.056  -3.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.390  -4.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.724  -3.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.057  -4.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.391  -3.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.725  -4.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.058  -3.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.392  -4.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.726  -3.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.060  -4.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.393  -3.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.727  -4.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.061  -3.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.394  -4.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.728  -3.780   0.000  0.00  0.00           C+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   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

COMPND    HMDB0296088
HETATM    1  C1  UNL     1      17.172   0.731   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.172   1.607   1.631  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.270   2.224   0.567  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.554   1.132  -0.213  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.688   0.299   0.721  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.032  -0.807  -0.075  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.149  -1.689   0.755  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.984  -0.879   1.326  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.127  -1.751   2.178  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.907  -1.204   2.770  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.714  -0.933   1.916  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.878  -0.057   0.739  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.658   0.314  -0.035  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.864  -0.688  -0.737  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.191  -1.791  -0.020  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.226  -1.360   1.028  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.033  -0.588   0.571  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.156  -1.410  -0.324  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.921  -0.706  -0.776  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.811   0.524  -0.523  1.00  0.00           O  
HETATM   21  O2  UNL     1      -0.039  -1.403  -1.434  1.00  0.00           O  
HETATM   22  C20 UNL     1      -1.254  -0.841  -1.905  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.407  -1.141  -3.360  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.581  -0.624  -3.859  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.373  -1.432  -1.078  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.608  -0.954  -1.495  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.998   0.361  -1.475  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.212   1.243  -1.064  1.00  0.00           O  
HETATM   29  C24 UNL     1      -5.361   0.797  -1.934  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.333   1.488  -3.249  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.723   1.935  -3.731  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.601   0.796  -3.874  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.748   0.647  -3.261  1.00  0.00           C  
HETATM   34  C29 UNL     1      -9.262   1.667  -2.339  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.525   1.159  -0.933  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.369   0.616  -0.241  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.976   1.419   0.736  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.847   2.592   0.788  1.00  0.00           C  
HETATM   39  O6  UNL     1      -8.641   3.680   1.413  1.00  0.00           O  
HETATM   40  C34 UNL     1     -10.025   2.254  -0.041  1.00  0.00           C  
HETATM   41  C35 UNL     1     -11.106   1.773   0.856  1.00  0.00           C  
HETATM   42  C36 UNL     1     -11.008   1.795   2.180  1.00  0.00           C  
HETATM   43  C37 UNL     1     -11.994   1.357   3.157  1.00  0.00           C  
HETATM   44  O7  UNL     1     -13.135   2.170   3.029  1.00  0.00           O  
HETATM   45  C38 UNL     1     -12.305  -0.079   3.272  1.00  0.00           C  
HETATM   46  C39 UNL     1     -12.858  -0.762   2.073  1.00  0.00           C  
HETATM   47  C40 UNL     1     -14.154  -0.199   1.576  1.00  0.00           C  
HETATM   48  C41 UNL     1     -14.757  -0.915   0.414  1.00  0.00           C  
HETATM   49  C42 UNL     1     -13.925  -0.986  -0.817  1.00  0.00           C  
HETATM   50  H1  UNL     1      17.668   1.282   0.104  1.00  0.00           H  
HETATM   51  H2  UNL     1      16.610  -0.137   0.477  1.00  0.00           H  
HETATM   52  H3  UNL     1      17.923   0.331   1.605  1.00  0.00           H  
HETATM   53  H4  UNL     1      16.695   2.433   2.156  1.00  0.00           H  
HETATM   54  H5  UNL     1      15.616   1.060   2.397  1.00  0.00           H  
HETATM   55  H6  UNL     1      15.901   2.790  -0.138  1.00  0.00           H  
HETATM   56  H7  UNL     1      14.535   2.908   1.034  1.00  0.00           H  
HETATM   57  H8  UNL     1      15.203   0.524  -0.833  1.00  0.00           H  
HETATM   58  H9  UNL     1      13.852   1.672  -0.902  1.00  0.00           H  
HETATM   59  H10 UNL     1      14.289  -0.188   1.496  1.00  0.00           H  
HETATM   60  H11 UNL     1      12.919   0.986   1.176  1.00  0.00           H  
HETATM   61  H12 UNL     1      13.776  -1.395  -0.647  1.00  0.00           H  
HETATM   62  H13 UNL     1      12.360  -0.358  -0.865  1.00  0.00           H  
HETATM   63  H14 UNL     1      11.719  -2.450   0.069  1.00  0.00           H  
HETATM   64  H15 UNL     1      12.700  -2.171   1.593  1.00  0.00           H  
HETATM   65  H16 UNL     1      10.549  -0.297   0.537  1.00  0.00           H  
HETATM   66  H17 UNL     1      11.484  -0.097   2.013  1.00  0.00           H  
HETATM   67  H18 UNL     1       9.920  -2.699   1.576  1.00  0.00           H  
HETATM   68  H19 UNL     1      10.777  -2.157   3.014  1.00  0.00           H  
HETATM   69  H20 UNL     1       9.184  -0.201   3.246  1.00  0.00           H  
HETATM   70  H21 UNL     1       8.551  -1.839   3.648  1.00  0.00           H  
HETATM   71  H22 UNL     1       7.223  -1.915   1.674  1.00  0.00           H  
HETATM   72  H23 UNL     1       6.934  -0.449   2.609  1.00  0.00           H  
HETATM   73  H24 UNL     1       8.549  -0.668  -0.007  1.00  0.00           H  
HETATM   74  H25 UNL     1       8.459   0.843   0.976  1.00  0.00           H  
HETATM   75  H26 UNL     1       7.010   1.064  -0.830  1.00  0.00           H  
HETATM   76  H27 UNL     1       6.029   0.990   0.626  1.00  0.00           H  
HETATM   77  H28 UNL     1       6.579  -1.206  -1.477  1.00  0.00           H  
HETATM   78  H29 UNL     1       5.131  -0.207  -1.476  1.00  0.00           H  
HETATM   79  H30 UNL     1       4.539  -2.300  -0.833  1.00  0.00           H  
HETATM   80  H31 UNL     1       5.818  -2.602   0.305  1.00  0.00           H  
HETATM   81  H32 UNL     1       3.823  -2.296   1.522  1.00  0.00           H  
HETATM   82  H33 UNL     1       4.731  -0.832   1.880  1.00  0.00           H  
HETATM   83  H34 UNL     1       2.469  -0.270   1.474  1.00  0.00           H  
HETATM   84  H35 UNL     1       3.312   0.367   0.063  1.00  0.00           H  
HETATM   85  H36 UNL     1       2.708  -1.736  -1.225  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.812  -2.317   0.217  1.00  0.00           H  
HETATM   87  H38 UNL     1      -1.224   0.236  -1.673  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.485  -2.266  -3.448  1.00  0.00           H  
HETATM   89  H40 UNL     1      -0.555  -0.778  -3.966  1.00  0.00           H  
HETATM   90  H41 UNL     1      -2.689  -0.781  -4.834  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.292  -2.537  -1.175  1.00  0.00           H  
HETATM   92  H43 UNL     1      -2.201  -1.176   0.014  1.00  0.00           H  
HETATM   93  H44 UNL     1      -5.998  -0.111  -1.947  1.00  0.00           H  
HETATM   94  H45 UNL     1      -5.739   1.442  -1.105  1.00  0.00           H  
HETATM   95  H46 UNL     1      -4.695   2.413  -3.115  1.00  0.00           H  
HETATM   96  H47 UNL     1      -4.833   0.888  -4.010  1.00  0.00           H  
HETATM   97  H48 UNL     1      -7.001   2.744  -3.067  1.00  0.00           H  
HETATM   98  H49 UNL     1      -6.505   2.352  -4.768  1.00  0.00           H  
HETATM   99  H50 UNL     1      -7.246  -0.007  -4.569  1.00  0.00           H  
HETATM  100  H51 UNL     1      -9.355  -0.280  -3.442  1.00  0.00           H  
HETATM  101  H52 UNL     1      -8.792   2.641  -2.359  1.00  0.00           H  
HETATM  102  H53 UNL     1     -10.323   1.884  -2.721  1.00  0.00           H  
HETATM  103  H54 UNL     1     -10.330   0.364  -0.945  1.00  0.00           H  
HETATM  104  H55 UNL     1      -7.852  -0.332  -0.456  1.00  0.00           H  
HETATM  105  H56 UNL     1      -7.144   1.226   1.387  1.00  0.00           H  
HETATM  106  H57 UNL     1     -10.369   3.143  -0.637  1.00  0.00           H  
HETATM  107  H58 UNL     1     -12.010   1.400   0.407  1.00  0.00           H  
HETATM  108  H59 UNL     1     -10.030   2.205   2.533  1.00  0.00           H  
HETATM  109  H60 UNL     1     -11.575   1.668   4.181  1.00  0.00           H  
HETATM  110  H61 UNL     1     -12.869   3.116   3.150  1.00  0.00           H  
HETATM  111  H62 UNL     1     -13.037  -0.270   4.126  1.00  0.00           H  
HETATM  112  H63 UNL     1     -11.390  -0.638   3.598  1.00  0.00           H  
HETATM  113  H64 UNL     1     -13.034  -1.845   2.388  1.00  0.00           H  
HETATM  114  H65 UNL     1     -12.134  -0.819   1.228  1.00  0.00           H  
HETATM  115  H66 UNL     1     -14.894  -0.287   2.427  1.00  0.00           H  
HETATM  116  H67 UNL     1     -14.113   0.908   1.394  1.00  0.00           H  
HETATM  117  H68 UNL     1     -15.021  -1.971   0.718  1.00  0.00           H  
HETATM  118  H69 UNL     1     -15.734  -0.416   0.200  1.00  0.00           H  
HETATM  119  H70 UNL     1     -13.479  -1.997  -0.956  1.00  0.00           H  
HETATM  120  H71 UNL     1     -14.617  -0.868  -1.704  1.00  0.00           H  
HETATM  121  H72 UNL     1     -13.172  -0.183  -0.916  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   25   87
CONECT   23   24   88   89
CONECT   24   90
CONECT   25   26   91   92
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   33   99
CONECT   33   34  100
CONECT   34   35  101  102
CONECT   35   36   40  103
CONECT   36   37   37  104
CONECT   37   38  105
CONECT   38   39   39   40
CONECT   40   41  106
CONECT   41   42   42  107
CONECT   42   43  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46  111  112
CONECT   46   47  113  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49  119  120  121
END

HMDB0296088
     RDKit          3D
DG(PGJ2/19:0/0:0)
121121  0  0  0  0  0  0  0  0999 V2000
   17.1717    0.7311    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.6074    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2695    2.2238    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    1.1317   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6875    0.2993    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319   -0.8069   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1489   -1.6893    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9836   -0.8789    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271   -1.7505    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067   -1.2039    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.9325    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.0572    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    0.3138   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.6882   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.7911   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -1.3605    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.5880    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.4102   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.7057   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    0.5238   -0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -1.4032   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.8413   -1.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4074   -1.1415   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.6241   -3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.4324   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.9537   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.3606   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.2430   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    0.7971   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    1.4880   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235    1.9348   -3.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009    0.7958   -3.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7481    0.6473   -3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624    1.6672   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5252    1.1589   -0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3690    0.6158   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756    1.4187    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8468    2.5917    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    3.6800    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245    2.2543   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1060    1.7735    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0078    1.7948    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9945    1.3573    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1354    2.1695    3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3046   -0.0786    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8585   -0.7618    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1545   -0.1989    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7571   -0.9155    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9251   -0.9860   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6683    1.2823    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6102   -0.1366    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9226    0.3314    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951    2.4332    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6156    1.0601    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006    2.7896   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5350    2.9078    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    0.5240   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523    1.6723   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.1883    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194    0.9859    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   -1.3950   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -0.3580   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -2.4501    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996   -2.1708    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.2971    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4835   -0.0968    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -2.6986    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -2.1568    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.2014    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5505   -1.8386    3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -1.9146    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   -0.4487    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -0.6677   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587    0.8429    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.0638   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.9905    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -1.2064   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -0.2071   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -2.3001   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.6023    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -2.2956    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.8319    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.2701    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.3670    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.7360   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -2.3170    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.2363   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.2659   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.7778   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -0.7805   -4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.5375   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.1758    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -0.1108   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    1.4423   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    2.4131   -3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    0.8880   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010    2.7439   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048    2.3516   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   -0.0066   -4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548   -0.2797   -3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.6413   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3234    1.8839   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3302    0.3638   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -0.3317   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    1.2263    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.1431   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.4003    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296    2.2046    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5752    1.6681    4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8689    3.1161    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0370   -0.2698    4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3899   -0.6382    3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0336   -1.8452    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1338   -0.8191    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8940   -0.2872    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1130    0.9075    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0206   -1.9709    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7342   -0.4160    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4790   -1.9969   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6172   -0.8683   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1716   -0.1831   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 40 35  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
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  5 59  1  0
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 45112  1  0
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 48117  1  0
 48118  1  0
 49119  1  0
 49120  1  0
 49121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-1-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}propan-2-yl nonadecanoic acid	HMDB

Chemical Formula

C₄₂H₇₂O₇

Average Molecular Weight

689.031

Monoisotopic Molecular Weight

688.527804658

IUPAC Name

(2S)-1-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}propan-2-yl nonadecanoate

Traditional Name

(2S)-1-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}propan-2-yl nonadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C42H72O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-42(47)49-38(34-43)35-48-41(46)28-24-21-20-23-26-36-30-33-40(45)39(36)32-31-37(44)27-22-6-4-2/h20,23,30-33,36-39,43-44H,3-19,21-22,24-29,34-35H2,1-2H3/b23-20-,32-31+/t36-,37-,38-,39+/m0/s1

InChI Key

VKCYKXYBSALMQG-ACTFZBAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diradylglycerol
Diacylglycerol
1,2-acyl-sn-glycerol
Fatty alcohol
Glycerolipid
Fatty acid ester
Dicarboxylic acid or derivatives
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0296088)

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	8.7	ALOGPS
logP	11.46	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	14.58	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	35	ChemAxon
Refractivity	203.51 m³·mol⁻¹	ChemAxon
Polarizability	86.21 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]+	273.877	32859911
AllCCS	[M+H-H2O]+	273.655	32859911
AllCCS	[M+Na]+	274.088	32859911
AllCCS	[M+NH4]+	274.046	32859911
AllCCS	[M-H]-	259.893	32859911
AllCCS	[M+Na-2H]-	265.503	32859911
AllCCS	[M+HCOO]-	271.737	32859911
DeepCCS	[M+H]+	261.119	30932474
DeepCCS	[M-H]-	259.295	30932474
DeepCCS	[M-2H]-	292.536	30932474
DeepCCS	[M+Na]+	266.725	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. Predicted by Afia on May 17, 2022.	7.94 minutes	32390414
Predicted by Siyang on May 30, 2022	34.4934 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5408.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	570.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	371.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	258.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1009.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1614.5 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	1193.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	186.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3460.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1044.9 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	3017.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1176.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	758.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	497.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	663.9 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 10V, Positive-QTOF	splash10-03di-0000000900-33c31ab166c718b4d155	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 20V, Positive-QTOF	splash10-03di-0000000900-33c31ab166c718b4d155	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 40V, Positive-QTOF	splash10-03fr-0009600100-c3f25766159c38ddb2e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 10V, Positive-QTOF	splash10-0a4i-0000000900-65979b3106f92a2704c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 20V, Positive-QTOF	splash10-0abc-0009003000-8d927a3cbe653fc64626	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(PGJ2/19:0/0:0) 40V, Positive-QTOF	splash10-0a4l-0009001300-1865720c1fe8ac874ced	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

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

157004195

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(PGJ2/19:0/0:0) (HMDB0296088)

MOL for HMDB0296088 (DG(PGJ2/19:0/0:0))

3D MOL for HMDB0296088 (DG(PGJ2/19:0/0:0))

3D SDF for HMDB0296088 (DG(PGJ2/19:0/0:0))

3D-SDF for HMDB0296088 (DG(PGJ2/19:0/0:0))

PDB for HMDB0296088 (DG(PGJ2/19:0/0:0))

3D PDB for HMDB0296088 (DG(PGJ2/19:0/0:0))

SMILES for HMDB0296088 (DG(PGJ2/19:0/0:0))

INCHI for HMDB0296088 (DG(PGJ2/19:0/0:0))

Structure for HMDB0296088 (DG(PGJ2/19:0/0:0))

3D Structure for HMDB0296088 (DG(PGJ2/19:0/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters