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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 01:26:59 UTC

Update Date

2022-11-30 20:07:01 UTC

HMDB ID

HMDB0290110

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d20:1/PGD2)

Description

Cer(d20:1/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


  Mrv1652309162103272D          

 47 47  0  0  1  0            999 V2000
   -4.2229   -7.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -9.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7939   -9.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7939  -10.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -9.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097  -10.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2242  -10.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3104  -11.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6973  -12.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174  -11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5299  -11.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3503  -11.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9778  -10.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1494   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7078   -8.3334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0947   -7.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4924   -8.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6639   -7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4486   -7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201   -6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4047   -5.9546    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  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 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
M  END

HMDB0290110
     RDKit          3D
Cer(d20:1/PGD2)
118118  0  0  0  0  0  0  0  0999 V2000
   13.7886   -2.3885   -4.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -0.9509   -3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158   -0.7553   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   -1.3648   -3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -1.1698   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    0.2722   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9692    0.4192   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -0.2347   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -0.0589    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -0.6398    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -0.4995    2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.9675    3.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    1.1549    4.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    2.6148    4.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    3.1416    3.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4246    3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.6942    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    1.0442    2.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242    1.1745    4.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.6991    2.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.1764    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    3.7350    2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0451    2.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.5621    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.7195    0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.0825    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -0.6296    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.7933    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.8125   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.9126   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -2.0110   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -0.8190   -2.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5642   -0.9112   -4.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6344   -2.2526   -4.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -0.0359   -5.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.1907   -4.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5303    0.1504   -5.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -0.8509   -3.4915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8751   -0.0412   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9855   -0.4841   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617    0.3855   -1.5196 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3397    1.4764   -2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1228   -0.4450   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1974    0.2845   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8051    0.9682    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2570    0.1034    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2375   -0.9545    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627   -2.8527   -3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8624   -2.9780   -4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -2.5190   -5.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100   -0.4267   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4733   -0.4793   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3926    0.3378   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100   -1.1427   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699   -0.9434   -4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -2.4836   -3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5949   -1.7004   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   -1.7066   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752    0.7729   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    0.8380   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485   -0.1707    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626    1.4879   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -1.2978   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    0.2632   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5510    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    1.0343    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431   -0.1054    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -1.7194    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.9513    3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.0238    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    1.5703    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.3777    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.7230    5.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.5815    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    2.7908    5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    3.2035    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    4.2428    3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    3.0706    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    2.5561    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5599    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.0322    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.3354    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.5760    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.7348    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    3.2590    3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    3.4373    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.9065    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.7177    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.8298    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -0.8810    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    0.2469    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.1876    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.6451    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.7735    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.9248   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.9063   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -2.1554   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.1311   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.6263   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.2934   -5.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    1.0030   -5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -0.4957   -6.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.8742   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    1.0244   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1995   -1.5399   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4022    0.8260   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3080    1.6049   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5564   -0.8865   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309162103272D          

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0290110

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC\C=C\[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/C40H71NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-37(44)36(32-42)41-40(47)28-24-20-19-22-26-34-35(39(46)31-38(34)45)30-29-33(43)25-21-6-4-2/h19,22-23,27,29-30,33-38,42-45H,3-18,20-21,24-26,28,31-32H2,1-2H3,(H,41,47)/b22-19-,27-23+,30-29+/t33-,34+,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
HKDWFNZEOODKQN-YMZRGYMSSA-N

> <FORMULA>
C40H71NO6

> <MOLECULAR_WEIGHT>
662.009

> <EXACT_MASS>
661.52813901

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.74002358260361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-N-[(2S,3R,4E)-1,3-dihydroxyicos-4-en-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamide

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
8.723179833

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864464772088315

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311642791343953

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9448322628882616

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
197.32920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-N-[(2S,3R,4E)-1,3-dihydroxyicos-4-en-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

$$$$

HMDB0290110
     RDKit          3D
Cer(d20:1/PGD2)
118118  0  0  0  0  0  0  0  0999 V2000
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    7.1692    0.2632   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5510    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    1.0343    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431   -0.1054    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -1.7194    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.9513    3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.0238    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    1.5703    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.3777    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.7230    5.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.5815    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    2.7908    5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    3.2035    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    4.2428    3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    3.0706    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    2.5561    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5599    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.0322    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.3354    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.5760    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.7348    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    3.2590    3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    3.4373    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.9065    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.7177    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.8298    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -0.8810    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    0.2469    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.1876    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.6451    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.7735    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.9248   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.9063   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -2.1554   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.1311   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.6263   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.2934   -5.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    1.0030   -5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -0.4957   -6.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.8742   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    1.0244   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1995   -1.5399   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4022    0.8260   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3080    1.6049   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5564   -0.8865   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7344   -1.3253   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7115    1.0053   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9842   -0.4775   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7591    1.4161    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1427    1.8295    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0913    0.7807    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2992   -0.3766    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3046   -1.8020    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2258   -0.5129    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424   -1.3559    3.3827 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
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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      -7.883 -14.835   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.549 -15.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.549 -17.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.215 -17.915   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.215 -19.455   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.882 -17.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.548 -17.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.214 -17.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.119 -17.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.453 -17.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.787 -17.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.120 -17.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.454 -17.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.788 -17.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.121 -17.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.455 -17.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.789 -17.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.123 -17.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.456 -17.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.790 -17.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.124 -17.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.457 -17.145   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.883 -17.915   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -9.216 -17.145   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.216 -15.605   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.550 -17.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.884 -17.145   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.217 -17.915   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.551 -17.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.885 -17.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.885 -19.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.218 -20.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.379 -21.757   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.235 -22.787   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -18.886 -22.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.656 -20.743   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -21.187 -20.582   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -18.625 -19.599   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.945 -18.092   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.801 -17.062   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.121 -15.556   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.977 -14.525   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -19.586 -15.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.906 -13.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.371 -13.097   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.691 -11.591   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.155 -11.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

COMPND    HMDB0290110
HETATM    1  C1  UNL     1      13.789  -2.388  -4.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.518  -0.951  -3.885  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.516  -0.755  -2.765  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.181  -1.365  -3.116  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.175  -1.170  -1.972  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.915   0.272  -1.683  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.969   0.419  -0.529  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.658  -0.235  -0.812  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.700  -0.059   0.382  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.295  -0.640   1.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.379  -0.500   2.794  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.080   0.967   3.025  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.265   1.155   4.296  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.992   2.615   4.491  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.083   3.142   3.423  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.800   2.425   3.567  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.258   1.694   2.633  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.947   1.044   2.974  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.724   1.174   4.374  1.00  0.00           O  
HETATM   20  C19 UNL     1      -0.220   1.699   2.271  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.213   3.176   2.647  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.949   3.735   2.132  1.00  0.00           O  
HETATM   23  N1  UNL     1      -1.404   1.045   2.753  1.00  0.00           N  
HETATM   24  C21 UNL     1      -2.492   0.562   1.978  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.415   0.719   0.743  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.649  -0.082   2.592  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.718  -0.630   1.769  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.533  -1.793   0.893  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.562  -1.813  -0.166  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.837  -1.913  -1.477  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.224  -2.011  -1.942  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.510  -0.819  -2.876  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.564  -0.911  -4.049  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.634  -2.253  -4.500  1.00  0.00           O  
HETATM   35  C30 UNL     1      -5.193  -0.036  -5.080  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.635  -0.191  -4.839  1.00  0.00           C  
HETATM   37  O5  UNL     1      -7.530   0.150  -5.589  1.00  0.00           O  
HETATM   38  C32 UNL     1      -6.859  -0.851  -3.492  1.00  0.00           C  
HETATM   39  C33 UNL     1      -7.875  -0.041  -2.768  1.00  0.00           C  
HETATM   40  C34 UNL     1      -8.985  -0.484  -2.230  1.00  0.00           C  
HETATM   41  C35 UNL     1      -9.962   0.386  -1.520  1.00  0.00           C  
HETATM   42  O6  UNL     1     -10.340   1.476  -2.323  1.00  0.00           O  
HETATM   43  C36 UNL     1     -11.123  -0.445  -1.096  1.00  0.00           C  
HETATM   44  C37 UNL     1     -12.197   0.284  -0.376  1.00  0.00           C  
HETATM   45  C38 UNL     1     -11.805   0.968   0.882  1.00  0.00           C  
HETATM   46  C39 UNL     1     -11.257   0.103   1.962  1.00  0.00           C  
HETATM   47  C40 UNL     1     -12.237  -0.954   2.427  1.00  0.00           C  
HETATM   48  H1  UNL     1      14.263  -2.853  -3.300  1.00  0.00           H  
HETATM   49  H2  UNL     1      12.862  -2.978  -4.389  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.527  -2.519  -5.017  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.210  -0.427  -4.808  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.473  -0.479  -3.568  1.00  0.00           H  
HETATM   53  H6  UNL     1      12.393   0.338  -2.652  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.910  -1.143  -1.802  1.00  0.00           H  
HETATM   55  H8  UNL     1      10.770  -0.943  -4.049  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.271  -2.484  -3.237  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.595  -1.700  -1.098  1.00  0.00           H  
HETATM   58  H11 UNL     1       9.253  -1.707  -2.293  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.475   0.773  -2.594  1.00  0.00           H  
HETATM   60  H13 UNL     1      10.859   0.838  -1.470  1.00  0.00           H  
HETATM   61  H14 UNL     1       9.449  -0.171   0.317  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.863   1.488  -0.235  1.00  0.00           H  
HETATM   63  H16 UNL     1       7.800  -1.298  -1.022  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.169   0.263  -1.668  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.746  -0.551   0.143  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.490   1.034   0.492  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.243  -0.105   1.914  1.00  0.00           H  
HETATM   68  H21 UNL     1       7.508  -1.719   1.434  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.845  -0.951   3.683  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.413  -1.024   2.531  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.991   1.570   3.116  1.00  0.00           H  
HETATM   72  H25 UNL     1       5.463   1.378   2.188  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.832   0.723   5.148  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.316   0.581   4.149  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.563   2.791   5.516  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.947   3.204   4.470  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.926   4.243   3.587  1.00  0.00           H  
HETATM   78  H31 UNL     1       4.538   3.071   2.430  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.317   2.556   4.557  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.717   1.560   1.675  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.949  -0.032   2.750  1.00  0.00           H  
HETATM   82  H35 UNL     1       0.331   0.335   4.705  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.142   1.576   1.174  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.062   3.735   2.200  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.159   3.259   3.744  1.00  0.00           H  
HETATM   86  H39 UNL     1       1.089   3.437   1.197  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.471   0.906   3.800  1.00  0.00           H  
HETATM   88  H41 UNL     1      -4.119   0.718   3.257  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.285  -0.830   3.375  1.00  0.00           H  
HETATM   90  H43 UNL     1      -5.578  -0.881   2.496  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.198   0.247   1.212  1.00  0.00           H  
HETATM   92  H45 UNL     1      -5.555  -2.188   0.641  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.182  -2.645   1.620  1.00  0.00           H  
HETATM   94  H47 UNL     1      -2.495  -1.774   0.053  1.00  0.00           H  
HETATM   95  H48 UNL     1      -3.008  -1.925  -2.207  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.279  -2.906  -2.637  1.00  0.00           H  
HETATM   97  H50 UNL     1      -6.004  -2.155  -1.219  1.00  0.00           H  
HETATM   98  H51 UNL     1      -5.271   0.131  -2.356  1.00  0.00           H  
HETATM   99  H52 UNL     1      -3.519  -0.626  -3.808  1.00  0.00           H  
HETATM  100  H53 UNL     1      -5.095  -2.293  -5.386  1.00  0.00           H  
HETATM  101  H54 UNL     1      -4.815   1.003  -5.003  1.00  0.00           H  
HETATM  102  H55 UNL     1      -4.953  -0.496  -6.083  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.169  -1.874  -3.686  1.00  0.00           H  
HETATM  104  H57 UNL     1      -7.663   1.024  -2.681  1.00  0.00           H  
HETATM  105  H58 UNL     1      -9.199  -1.540  -2.309  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.402   0.826  -0.665  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.308   1.605  -2.370  1.00  0.00           H  
HETATM  108  H61 UNL     1     -11.556  -0.886  -2.037  1.00  0.00           H  
HETATM  109  H62 UNL     1     -10.734  -1.325  -0.540  1.00  0.00           H  
HETATM  110  H63 UNL     1     -12.712   1.005  -1.033  1.00  0.00           H  
HETATM  111  H64 UNL     1     -12.984  -0.477  -0.111  1.00  0.00           H  
HETATM  112  H65 UNL     1     -12.759   1.416   1.301  1.00  0.00           H  
HETATM  113  H66 UNL     1     -11.143   1.830   0.722  1.00  0.00           H  
HETATM  114  H67 UNL     1     -11.091   0.781   2.851  1.00  0.00           H  
HETATM  115  H68 UNL     1     -10.299  -0.377   1.773  1.00  0.00           H  
HETATM  116  H69 UNL     1     -12.305  -1.802   1.720  1.00  0.00           H  
HETATM  117  H70 UNL     1     -13.226  -0.513   2.675  1.00  0.00           H  
HETATM  118  H71 UNL     1     -11.842  -1.356   3.383  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   79
CONECT   17   18   80
CONECT   18   19   20   81
CONECT   19   82
CONECT   20   21   23   83
CONECT   21   22   84   85
CONECT   22   86
CONECT   23   24   87
CONECT   24   25   25   26
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   30   94
CONECT   30   31   95
CONECT   31   32   96   97
CONECT   32   33   38   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101  102
CONECT   36   37   37   38
CONECT   38   39  103
CONECT   39   40   40  104
CONECT   40   41  105
CONECT   41   42   43  106
CONECT   42  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47  116  117  118
END

HMDB0290110
     RDKit          3D
Cer(d20:1/PGD2)
118118  0  0  0  0  0  0  0  0999 V2000
   13.7886   -2.3885   -4.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -0.9509   -3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158   -0.7553   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   -1.3648   -3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -1.1698   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    0.2722   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9692    0.4192   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -0.2347   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -0.0589    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -0.6398    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -0.4995    2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.9675    3.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    1.1549    4.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    2.6148    4.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    3.1416    3.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4246    3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.6942    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    1.0442    2.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242    1.1745    4.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.6991    2.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.1764    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    3.7350    2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    1.0451    2.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.5621    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.7195    0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.0825    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -0.6296    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.7933    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.8125   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.9126   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -2.0110   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -0.8190   -2.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5642   -0.9112   -4.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6344   -2.2526   -4.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -0.0359   -5.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.1907   -4.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5303    0.1504   -5.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -0.8509   -3.4915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8751   -0.0412   -2.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9855   -0.4841   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617    0.3855   -1.5196 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3397    1.4764   -2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1228   -0.4450   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1974    0.2845   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8051    0.9682    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2570    0.1034    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2375   -0.9545    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627   -2.8527   -3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8624   -2.9780   -4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -2.5190   -5.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100   -0.4267   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4733   -0.4793   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3926    0.3378   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100   -1.1427   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699   -0.9434   -4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -2.4836   -3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5949   -1.7004   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   -1.7066   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752    0.7729   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    0.8380   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485   -0.1707    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626    1.4879   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -1.2978   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    0.2632   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5510    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    1.0343    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431   -0.1054    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -1.7194    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -0.9513    3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.0238    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    1.5703    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    1.3777    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    0.7230    5.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.5815    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    2.7908    5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    3.2035    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    4.2428    3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    3.0706    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    2.5561    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5599    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.0322    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.3354    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.5760    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.7348    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    3.2590    3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    3.4373    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.9065    3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.7177    3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.8298    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -0.8810    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    0.2469    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -2.1876    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -2.6451    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.7735    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.9248   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -2.9063   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -2.1554   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.1311   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.6263   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.2934   -5.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    1.0030   -5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -0.4957   -6.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.8742   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6633    1.0244   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1995   -1.5399   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4022    0.8260   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3080    1.6049   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5564   -0.8865   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7344   -1.3253   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7115    1.0053   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9842   -0.4775   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7591    1.4161    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1427    1.8295    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0913    0.7807    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3046   -1.8020    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2258   -0.5129    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424   -1.3559    3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z)-N-[(2S,3R)-1,3-Dihydroxyicos-4-en-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

C₄₀H₇₁NO₆

Average Molecular Weight

662.009

Monoisotopic Molecular Weight

661.52813901

IUPAC Name

(5Z)-N-[(2S,3R,4E)-1,3-dihydroxyicos-4-en-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,4E)-1,3-dihydroxyicos-4-en-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=C\[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/C40H71NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-37(44)36(32-42)41-40(47)28-24-20-19-22-26-34-35(39(46)31-38(34)45)30-29-33(43)25-21-6-4-2/h19,22-23,27,29-30,33-38,42-45H,3-18,20-21,24-26,28,31-32H2,1-2H3,(H,41,47)/b22-19-,27-23+,30-29+/t33-,34+,35+,36-,37+,38-/m0/s1

InChI Key

HKDWFNZEOODKQN-YMZRGYMSSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Insulin resistance (PMID: 24214972)
Diabetes mellitus (PMID: 17588815)
Neurodegenerative disease (PMID: 17588815)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 12408751)

golgi apparatus membrane (PMID: 12408751)
cell membrane (PMID: 12408751)

Cell

All cells and tissues (HMDB: HMDB0290110)

Process

Naturally occurring process

Apoptosis (PMID: 18216770)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.47	ALOGPS
logP	8.72	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.31	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	30	ChemAxon
Refractivity	197.33 m³·mol⁻¹	ChemAxon
Polarizability	83.74 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]+	270.222	32859911
AllCCS	[M+H-H2O]+	269.875	32859911
AllCCS	[M+Na]+	270.584	32859911
AllCCS	[M+NH4]+	270.508	32859911
AllCCS	[M-H]-	256.597	32859911
AllCCS	[M+Na-2H]-	261.977	32859911
AllCCS	[M+HCOO]-	267.978	32859911
DeepCCS	[M+H]+	256.962	30932474
DeepCCS	[M-H]-	255.137	30932474
DeepCCS	[M-2H]-	288.54	30932474
DeepCCS	[M+Na]+	262.567	30932474

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(d20:1/PGD2) 10V, Positive-QTOF	splash10-03di-0000009000-fdab01b478198427a0b6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 20V, Positive-QTOF	splash10-03dl-0050009000-279f5fe35ab635a35c2f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 40V, Positive-QTOF	splash10-01ox-0075009000-450eb834e64b1495f3ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 10V, Positive-QTOF	splash10-014i-0000009000-000f34b3690aa4f972dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 20V, Positive-QTOF	splash10-014i-0000009000-000f34b3690aa4f972dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 40V, Positive-QTOF	splash10-0udi-0000009000-e2dc84d4a8f206bdbffe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 10V, Negative-QTOF	splash10-03di-0000009000-6c4154359336284066a8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 20V, Negative-QTOF	splash10-03di-0001009000-48d595d7a52bf8ebc4b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d20:1/PGD2) 40V, Negative-QTOF	splash10-03i0-0004009000-d323ab06def57750cfd7	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(d20:1/PGD2) (HMDB0290110)

MOL for HMDB0290110 (Cer(d20:1/PGD2))

3D MOL for HMDB0290110 (Cer(d20:1/PGD2))

3D SDF for HMDB0290110 (Cer(d20:1/PGD2))

3D-SDF for HMDB0290110 (Cer(d20:1/PGD2))

PDB for HMDB0290110 (Cer(d20:1/PGD2))

3D PDB for HMDB0290110 (Cer(d20:1/PGD2))

SMILES for HMDB0290110 (Cer(d20:1/PGD2))

INCHI for HMDB0290110 (Cer(d20:1/PGD2))

Structure for HMDB0290110 (Cer(d20:1/PGD2))

3D Structure for HMDB0290110 (Cer(d20:1/PGD2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra