Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 00:30:36 UTC

Update Date

2022-11-30 20:06:56 UTC

HMDB ID

HMDB0289954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d18:0/PGD2)

Description

Cer(d18:0/PGD2) is an oxidized ceramide (Cer). As all ceramides, oxidized ceramides are members of the class of compounds known as sphingolipids (SPs), or glycosylceramides. SPs are lipids containing a backbone of sphingoid bases (e.g. sphingosine or sphinganine) that are often covalently bound to a fatty acid derivative through N-acylation. SPs are found in cell membranes, particularly in peripheral nerve cells and the cells found in the central nervous system (including the brain and spinal cord). Sphingolipids are extremely versatile molecules that have functions controlling fundamental cellular processes such as cell division, differentiation, and cell death. Impairments associated with sphingolipid metabolism are associated with many common human diseases such as diabetes, various cancers, microbial infections, diseases of the cardiovascular and respiratory systems, Alzheimer’s disease and other neurological syndromes. The biosynthesis and catabolism of sphingolipids involves a large number of intermediate metabolites where many different enzymes are involved. Simple sphingolipids, which include the sphingoid bases and ceramides, make up the early products of the sphingolipid synthetic pathways, while complex sphingolipids may be formed by the addition of head groups to the ceramide template (Wikipedia). In humans, ceramides are phosphorylated to ceramide phosphates (CerPs) through the action of a specific ceramide kinase (CerK). Ceramide phosphates are important metabolites of ceramides as they act as a mediators of the inflammatory response. Ceramides are also one of the hydrolysis byproducts of sphingomyelins (SMs) through the action of the enzyme sphingomyelin phosphodiesterase, which has been identified in the subcellular fractions of human epidermis (PMID: 25935) and many other tissues. Ceramides can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID: 14998372). Ceramides are key in the biosynthesis of glycosphingolipids and gangliosides. In terms of its appearance and structure, Cer(d18:1/22:1(13Z)) is a colorless solid that consists of an unsaturated 18-carbon sphingoid base with an attached unsaturated 13Z-docosenoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481).

Structure

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


  Mrv1652309162102312D          

 45 45  0  0  1  0            999 V2000
   10.0100  -18.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -17.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -16.9985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5811  -16.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5811  -15.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100  -16.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245  -17.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1534  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5824  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969  -15.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0113  -15.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0976  -14.5280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4845  -13.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9045  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3170  -15.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1375  -15.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7650  -15.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9365  -16.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3234  -17.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950  -17.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8819  -18.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2796  -18.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511  -18.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2357  -19.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4073  -19.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1919  -20.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 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
M  END

HMDB0289954
     RDKit          3D
Cer(d18:0/PGD2)
114114  0  0  0  0  0  0  0  0999 V2000
   13.0982    3.0889   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    2.7198   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    1.6992   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0592    0.4714   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -0.5697    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2944   -0.9990   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.0594    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794   -1.6017    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -0.4250    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -0.7083    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -1.8000    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -2.1808    3.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.7400    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -2.0686    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.7346    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.7949    1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7455   -1.1631    2.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.4274    0.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049    1.6728    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.9941    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2202    0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.0882   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.2088   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.2810   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.9071   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.1113   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -1.7773   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -1.3188   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -0.0032   -3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1945   -0.0418   -2.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6401   -0.8082   -1.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0581   -2.0666   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990    0.0913   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622    1.4723   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    2.4752   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    1.3684   -2.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0724    1.5546   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8864    1.9121   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3710    2.1006   -1.9255 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6086    1.9947   -3.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1125    1.0407   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7952    1.1595    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4962    0.1470    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0017    0.2514    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5065    1.6023    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110    4.1764   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    2.7777   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    2.4988   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.6301   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474    2.3317   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    1.4976   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    2.1987    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861    0.0409   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1205    0.7704   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -1.4052    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -0.1147    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4389   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226   -0.1090    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -3.0012    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028   -2.2591    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   -1.3567    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -2.4601    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876    0.4320    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -0.1898    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.8711    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    0.2398    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.5387    4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -2.7215    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.9768    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.3163    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -3.7359    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -3.1821    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -2.7390    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -2.0563    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.0565    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.4428   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.6392    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4355    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.6196   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.4394    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    2.5068    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.4915    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.3096    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.9372    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.7593    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.9578   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.3837   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -0.1849   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.8310   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -2.7993   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -1.9863   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    0.5560   -4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    0.6308   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.3934   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552   -0.8707   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752   -2.2090   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -0.2308   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188    0.0134    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    2.1112   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650    1.3896   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4325    2.0675   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    3.1012   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3146    2.8571   -3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.0288   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1828    1.1661   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0294    2.1654    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961    0.9849    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2427    0.3512    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1886   -0.9010    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3978    0.0361    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4444   -0.5023    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7375    2.1629    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4161    1.4977    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8022    2.2277    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 36 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  6
 17 78  1  0
 18 79  1  6
 19 80  1  0
 19 81  1  0
 20 82  1  0
 21 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  6
 31 95  1  6
 32 96  1  0
 33 97  1  0
 33 98  1  0
 36 99  1  6
 37100  1  0
 38101  1  0
 39102  1  1
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
M  END


  Mrv1652309162102312D          

 45 45  0  0  1  0            999 V2000
   10.0100  -18.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -17.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956  -16.9985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5811  -16.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5811  -15.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100  -16.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245  -17.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1534  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5824  -16.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969  -15.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0113  -15.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0976  -14.5280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4845  -13.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9045  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3170  -15.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1375  -15.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7650  -15.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9365  -16.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3234  -17.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950  -17.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8819  -18.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2796  -18.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511  -18.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2357  -19.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4073  -19.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1919  -20.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 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
M  END
> <DATABASE_ID>
HMDB0289954

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-35(42)34(30-40)39-38(45)26-22-18-17-20-24-32-33(37(44)29-36(32)43)28-27-31(41)23-19-6-4-2/h17,20,27-28,31-36,40-43H,3-16,18-19,21-26,29-30H2,1-2H3,(H,39,45)/b20-17-,28-27+/t31-,32+,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
LOOXMWWZBQHPSP-BXQAAPEISA-N

> <FORMULA>
C38H69NO6

> <MOLECULAR_WEIGHT>
635.971

> <EXACT_MASS>
635.512488946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.41684254775768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamide

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
8.040056699666664

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.998386641156326

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.455931528277635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9404111526235907

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
187.16460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0289954
     RDKit          3D
Cer(d18:0/PGD2)
114114  0  0  0  0  0  0  0  0999 V2000
   13.0982    3.0889   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    2.7198   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    1.6992   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0592    0.4714   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -0.5697    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2944   -0.9990   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.0594    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794   -1.6017    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -0.4250    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -0.7083    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -1.8000    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -2.1808    3.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.7400    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -2.0686    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.7346    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.7949    1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7455   -1.1631    2.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.4274    0.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049    1.6728    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.9941    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2202    0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.0882   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.2088   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.2810   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.9071   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.1113   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -1.7773   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -1.3188   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -0.0032   -3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1945   -0.0418   -2.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6401   -0.8082   -1.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0581   -2.0666   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990    0.0913   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622    1.4723   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    2.4752   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    1.3684   -2.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0724    1.5546   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8864    1.9121   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3710    2.1006   -1.9255 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6086    1.9947   -3.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1125    1.0407   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7952    1.1595    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4962    0.1470    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0017    0.2514    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5065    1.6023    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110    4.1764   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    2.7777   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    2.4988   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.6301   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474    2.3317   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    1.4976   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    2.1987    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861    0.0409   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1205    0.7704   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -1.4052    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -0.1147    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4389   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226   -0.1090    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -3.0012    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028   -2.2591    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   -1.3567    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -2.4601    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876    0.4320    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -0.1898    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.8711    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    0.2398    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.5387    4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -2.7215    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.9768    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.3163    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -3.7359    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -3.1821    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -2.7390    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -2.0563    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.0565    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.4428   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.6392    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4355    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.6196   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.4394    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    2.5068    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.4915    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.3096    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.9372    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.7593    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.9578   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.3837   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -0.1849   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.8310   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -2.7993   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -1.9863   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    0.5560   -4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    0.6308   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.3934   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552   -0.8707   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752   -2.2090   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -0.2308   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188    0.0134    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    2.1112   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650    1.3896   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4325    2.0675   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    3.1012   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3146    2.8571   -3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.0288   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1828    1.1661   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0294    2.1654    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961    0.9849    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2427    0.3512    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1886   -0.9010    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3978    0.0361    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4444   -0.5023    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7375    2.1629    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4161    1.4977    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8022    2.2277    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 36 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  6
 17 78  1  0
 18 79  1  6
 19 80  1  0
 19 81  1  0
 20 82  1  0
 21 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  6
 31 95  1  6
 32 96  1  0
 33 97  1  0
 33 98  1  0
 36 99  1  6
 37100  1  0
 38101  1  0
 39102  1  1
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  O   UNK     0      18.685 -34.040   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.352 -33.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.352 -31.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.018 -30.960   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.018 -29.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.684 -31.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.351 -30.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.017 -31.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.683 -30.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.350 -31.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.016 -30.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.682 -31.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.349 -30.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.015 -31.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.681 -30.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.348 -31.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.014 -30.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.320 -31.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.653 -30.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.987 -31.730   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      18.685 -30.960   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      20.019 -31.730   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.019 -33.270   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.353 -30.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.686 -31.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.020 -30.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.354 -31.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.687 -30.960   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.687 -29.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.021 -28.650   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.182 -27.119   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      27.038 -26.088   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      29.688 -26.799   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.458 -28.132   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      31.990 -28.293   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.428 -29.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.748 -30.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.604 -31.814   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.924 -33.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      27.779 -34.350   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      30.389 -33.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.709 -35.302   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.173 -35.778   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.494 -37.284   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.958 -37.760   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

COMPND    HMDB0289954
HETATM    1  C1  UNL     1      13.098   3.089  -1.626  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.641   2.720  -1.860  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.204   1.699  -0.794  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.059   0.471  -0.899  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.711  -0.570   0.132  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.294  -0.999  -0.044  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.874  -2.059   0.955  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.979  -1.602   2.389  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.114  -0.425   2.667  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.625  -0.708   2.418  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.199  -1.800   3.314  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.772  -2.181   3.250  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.169  -2.740   2.052  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.095  -2.069   0.768  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.400  -0.735   0.684  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.966  -0.795   1.117  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.746  -1.163   2.412  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.205   0.427   0.712  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.505   1.673   1.485  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.832   1.994   1.440  1.00  0.00           O  
HETATM   21  N1  UNL     1       0.763   0.220   0.845  1.00  0.00           N  
HETATM   22  C19 UNL     1      -0.095  -0.088  -0.225  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.394  -0.209  -1.372  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.552  -0.281  -0.058  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.135  -0.907  -1.304  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.633  -1.111  -1.186  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.189  -1.777  -2.385  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.097  -1.319  -3.217  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.692  -0.003  -3.025  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.195  -0.042  -2.830  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.640  -0.808  -1.634  1.00  0.00           C  
HETATM   32  O4  UNL     1      -7.058  -2.067  -1.540  1.00  0.00           O  
HETATM   33  C28 UNL     1      -7.299   0.091  -0.482  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.262   1.472  -1.063  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.986   2.475  -0.421  1.00  0.00           O  
HETATM   36  C30 UNL     1      -7.615   1.368  -2.504  1.00  0.00           C  
HETATM   37  C31 UNL     1      -9.072   1.555  -2.700  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.886   1.912  -1.720  1.00  0.00           C  
HETATM   39  C33 UNL     1     -11.371   2.101  -1.925  1.00  0.00           C  
HETATM   40  O6  UNL     1     -11.609   1.995  -3.279  1.00  0.00           O  
HETATM   41  C34 UNL     1     -12.113   1.041  -1.132  1.00  0.00           C  
HETATM   42  C35 UNL     1     -11.795   1.159   0.332  1.00  0.00           C  
HETATM   43  C36 UNL     1     -12.496   0.147   1.177  1.00  0.00           C  
HETATM   44  C37 UNL     1     -14.002   0.251   1.074  1.00  0.00           C  
HETATM   45  C38 UNL     1     -14.506   1.602   1.504  1.00  0.00           C  
HETATM   46  H1  UNL     1      13.211   4.176  -1.773  1.00  0.00           H  
HETATM   47  H2  UNL     1      13.387   2.778  -0.601  1.00  0.00           H  
HETATM   48  H3  UNL     1      13.713   2.499  -2.329  1.00  0.00           H  
HETATM   49  H4  UNL     1      11.023   3.630  -1.709  1.00  0.00           H  
HETATM   50  H5  UNL     1      11.447   2.332  -2.857  1.00  0.00           H  
HETATM   51  H6  UNL     1      10.123   1.498  -1.029  1.00  0.00           H  
HETATM   52  H7  UNL     1      11.291   2.199   0.183  1.00  0.00           H  
HETATM   53  H8  UNL     1      11.886   0.041  -1.929  1.00  0.00           H  
HETATM   54  H9  UNL     1      13.120   0.770  -0.883  1.00  0.00           H  
HETATM   55  H10 UNL     1      12.431  -1.405   0.009  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.887  -0.115   1.144  1.00  0.00           H  
HETATM   57  H12 UNL     1      10.176  -1.439  -1.049  1.00  0.00           H  
HETATM   58  H13 UNL     1       9.623  -0.109   0.034  1.00  0.00           H  
HETATM   59  H14 UNL     1      10.424  -3.001   0.804  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.803  -2.259   0.744  1.00  0.00           H  
HETATM   61  H16 UNL     1      11.068  -1.357   2.614  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.761  -2.460   3.042  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.388   0.432   2.032  1.00  0.00           H  
HETATM   64  H19 UNL     1       9.178  -0.190   3.758  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.434  -0.871   1.364  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.101   0.240   2.771  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.415  -1.539   4.405  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.825  -2.721   3.148  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.643  -2.977   4.083  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.199  -1.316   3.701  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.726  -3.736   1.856  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.131  -3.182   2.310  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.398  -2.739   0.114  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.001  -2.056   0.184  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.962   0.057   1.222  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.407  -0.443  -0.387  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.439  -1.639   0.512  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.808  -1.435   2.559  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.369   0.620  -0.384  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.259   1.439   2.561  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.835   2.507   1.172  1.00  0.00           H  
HETATM   82  H37 UNL     1       4.161   2.491   2.236  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.362   0.310   1.803  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.807  -0.937   0.809  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.963   0.759   0.106  1.00  0.00           H  
HETATM   86  H41 UNL     1      -1.714  -1.958  -1.322  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.837  -0.384  -2.211  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.100  -0.185  -0.884  1.00  0.00           H  
HETATM   89  H44 UNL     1      -3.831  -1.831  -0.331  1.00  0.00           H  
HETATM   90  H45 UNL     1      -3.762  -2.799  -2.585  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.367  -1.986  -4.046  1.00  0.00           H  
HETATM   92  H47 UNL     1      -5.559   0.556  -4.003  1.00  0.00           H  
HETATM   93  H48 UNL     1      -5.276   0.631  -2.244  1.00  0.00           H  
HETATM   94  H49 UNL     1      -7.686  -0.393  -3.774  1.00  0.00           H  
HETATM   95  H50 UNL     1      -8.755  -0.871  -1.684  1.00  0.00           H  
HETATM   96  H51 UNL     1      -6.875  -2.209  -0.566  1.00  0.00           H  
HETATM   97  H52 UNL     1      -6.347  -0.231  -0.050  1.00  0.00           H  
HETATM   98  H53 UNL     1      -8.119   0.013   0.285  1.00  0.00           H  
HETATM   99  H54 UNL     1      -7.020   2.111  -3.102  1.00  0.00           H  
HETATM  100  H55 UNL     1      -9.465   1.390  -3.685  1.00  0.00           H  
HETATM  101  H56 UNL     1      -9.433   2.068  -0.737  1.00  0.00           H  
HETATM  102  H57 UNL     1     -11.610   3.101  -1.509  1.00  0.00           H  
HETATM  103  H58 UNL     1     -11.315   2.857  -3.698  1.00  0.00           H  
HETATM  104  H59 UNL     1     -11.785   0.029  -1.469  1.00  0.00           H  
HETATM  105  H60 UNL     1     -13.183   1.166  -1.346  1.00  0.00           H  
HETATM  106  H61 UNL     1     -12.029   2.165   0.722  1.00  0.00           H  
HETATM  107  H62 UNL     1     -10.696   0.985   0.461  1.00  0.00           H  
HETATM  108  H63 UNL     1     -12.243   0.351   2.237  1.00  0.00           H  
HETATM  109  H64 UNL     1     -12.189  -0.901   0.965  1.00  0.00           H  
HETATM  110  H65 UNL     1     -14.398   0.036   0.068  1.00  0.00           H  
HETATM  111  H66 UNL     1     -14.444  -0.502   1.783  1.00  0.00           H  
HETATM  112  H67 UNL     1     -13.738   2.163   2.098  1.00  0.00           H  
HETATM  113  H68 UNL     1     -15.416   1.498   2.130  1.00  0.00           H  
HETATM  114  H69 UNL     1     -14.802   2.228   0.639  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   18   77
CONECT   17   78
CONECT   18   19   21   79
CONECT   19   20   80   81
CONECT   20   82
CONECT   21   22   83
CONECT   22   23   23   24
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   28   90
CONECT   28   29   91
CONECT   29   30   92   93
CONECT   30   31   36   94
CONECT   31   32   33   95
CONECT   32   96
CONECT   33   34   97   98
CONECT   34   35   35   36
CONECT   36   37   99
CONECT   37   38   38  100
CONECT   38   39  101
CONECT   39   40   41  102
CONECT   40  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45  112  113  114
END

HMDB0289954
     RDKit          3D
Cer(d18:0/PGD2)
114114  0  0  0  0  0  0  0  0999 V2000
   13.0982    3.0889   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408    2.7198   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    1.6992   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0592    0.4714   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -0.5697    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2944   -0.9990   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.0594    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794   -1.6017    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -0.4250    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -0.7083    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -1.8000    3.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -2.1808    3.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.7400    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -2.0686    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.7346    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.7949    1.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7455   -1.1631    2.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.4274    0.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5049    1.6728    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.9941    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2202    0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.0882   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.2088   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.2810   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.9071   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.1113   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -1.7773   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -1.3188   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -0.0032   -3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1945   -0.0418   -2.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6401   -0.8082   -1.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0581   -2.0666   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990    0.0913   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622    1.4723   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    2.4752   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    1.3684   -2.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0724    1.5546   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8864    1.9121   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3710    2.1006   -1.9255 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6086    1.9947   -3.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1125    1.0407   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7952    1.1595    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4962    0.1470    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0017    0.2514    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5065    1.6023    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110    4.1764   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    2.7777   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    2.4988   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.6301   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474    2.3317   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    1.4976   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    2.1987    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861    0.0409   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1205    0.7704   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -1.4052    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -0.1147    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -1.4389   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226   -0.1090    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238   -3.0012    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028   -2.2591    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   -1.3567    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -2.4601    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876    0.4320    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -0.1898    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.8711    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010    0.2398    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.5387    4.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -2.7215    3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.9768    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.3163    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -3.7359    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -3.1821    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -2.7390    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -2.0563    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.0565    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.4428   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.6392    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.4355    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.6196   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.4394    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    2.5068    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.4915    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.3096    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.9372    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.7593    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.9578   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.3837   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -0.1849   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.8310   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -2.7993   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -1.9863   -4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    0.5560   -4.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    0.6308   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.3934   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552   -0.8707   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8752   -2.2090   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -0.2308   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188    0.0134    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    2.1112   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650    1.3896   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4325    2.0675   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6100    3.1012   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3146    2.8571   -3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.0288   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1828    1.1661   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0294    2.1654    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961    0.9849    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2427    0.3512    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1886   -0.9010    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3978    0.0361    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4444   -0.5023    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7375    2.1629    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4161    1.4977    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8022    2.2277    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 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
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 36 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  6
 17 78  1  0
 18 79  1  6
 19 80  1  0
 19 81  1  0
 20 82  1  0
 21 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  6
 31 95  1  6
 32 96  1  0
 33 97  1  0
 33 98  1  0
 36 99  1  6
 37100  1  0
 38101  1  0
 39102  1  1
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z)-N-[(2S,3R)-1,3-Dihydroxyoctadecan-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enimidate	Generator

Chemical Formula

C₃₈H₆₉NO₆

Average Molecular Weight

635.971

Monoisotopic Molecular Weight

635.512488946

IUPAC Name

(5Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamide

Traditional Name

(5Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H69NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-35(42)34(30-40)39-38(45)26-22-18-17-20-24-32-33(37(44)29-36(32)43)28-27-31(41)23-19-6-4-2/h17,20,27-28,31-36,40-43H,3-16,18-19,21-26,29-30H2,1-2H3,(H,39,45)/b20-17-,28-27+/t31-,32+,33+,34-,35+,36-/m0/s1

InChI Key

LOOXMWWZBQHPSP-BXQAAPEISA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.96	ALOGPS
logP	8.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	187.16 m³·mol⁻¹	ChemAxon
Polarizability	80.42 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]+	266.935	32859911
AllCCS	[M+H-H2O]+	266.534	32859911
AllCCS	[M+Na]+	267.359	32859911
AllCCS	[M+NH4]+	267.27	32859911
AllCCS	[M-H]-	252.756	32859911
AllCCS	[M+Na-2H]-	257.246	32859911
AllCCS	[M+HCOO]-	262.291	32859911
DeepCCS	[M+H]+	255.104	30932474
DeepCCS	[M-H]-	253.279	30932474
DeepCCS	[M-2H]-	286.52	30932474
DeepCCS	[M+Na]+	260.71	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.	8.27 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4492.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	764.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1079.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	809.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	351.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2364.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	876.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2356.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	670.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	615.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	180.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	219.8 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	9.2 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 - Cer(d18:0/PGD2) 10V, Positive-QTOF	splash10-000i-0000009000-717dacd91f72cd5598b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 20V, Positive-QTOF	splash10-00kr-0050009000-8b64ba1a395fd06a158e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 40V, Positive-QTOF	splash10-014i-0090005000-1d147ed71a55b5fa9f5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 10V, Positive-QTOF	splash10-0006-0000009000-1820d58b72010eb4f491	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 20V, Positive-QTOF	splash10-0006-0000009000-1820d58b72010eb4f491	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 40V, Positive-QTOF	splash10-00di-0000019000-f1ffb8bbebbf04ed6274	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 10V, Negative-QTOF	splash10-001i-0000009000-ea165abceb82b7ab0429	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 20V, Negative-QTOF	splash10-001i-0010009000-88f6210263dac15a1bf5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/PGD2) 40V, Negative-QTOF	splash10-0f89-0022009000-95f5cbaa3d2d210ba4d9	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

Not Available

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

Showing metabocard for Cer(d18:0/PGD2) (HMDB0289954)

MOL for HMDB0289954 (Cer(d18:0/PGD2))

3D MOL for HMDB0289954 (Cer(d18:0/PGD2))

3D SDF for HMDB0289954 (Cer(d18:0/PGD2))

3D-SDF for HMDB0289954 (Cer(d18:0/PGD2))

PDB for HMDB0289954 (Cer(d18:0/PGD2))

3D PDB for HMDB0289954 (Cer(d18:0/PGD2))

SMILES for HMDB0289954 (Cer(d18:0/PGD2))

INCHI for HMDB0289954 (Cer(d18:0/PGD2))

Structure for HMDB0289954 (Cer(d18:0/PGD2))

3D Structure for HMDB0289954 (Cer(d18:0/PGD2))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra