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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 00:24:23 UTC

Update Date

2022-11-30 20:06:56 UTC

HMDB ID

HMDB0289936

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d17:1/PGD1)

Description

Cer(d17:1/PGD1) 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


  Mrv1652309162102242D          

 44 44  0  0  1  0            999 V2000
   -4.3154   -8.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -8.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -9.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8864   -9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864  -10.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -9.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298   -8.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8877   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6022   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3167   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0311   -9.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1174  -10.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5043  -11.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9243  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3368  -10.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1573  -10.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7848   -9.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9563   -8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3432   -8.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5148   -7.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9017   -6.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2994   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2555   -6.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4271   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2117   -4.9581    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
  3 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0289936
     RDKit          3D
Cer(d17:1/PGD1)
111111  0  0  0  0  0  0  0  0999 V2000
   -6.1080   -2.7625    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -1.7494    3.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0753   -1.4104    2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506   -2.6572    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7469   -2.5955    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9494   -1.8074    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0946   -0.3923    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6842    0.6433    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2499    0.6643    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    1.8066   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803    1.7411   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800    0.4850   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    0.5146   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.5471   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.5396   -2.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2464    1.7143   -3.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    2.6137   -1.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0353    4.0038   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    4.3842   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.4800   -1.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.5464   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.7861   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.4477   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.1452   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.4118    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.7424   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.5253   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -0.7290    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -0.3143    0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1858    0.6151   -1.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5525    0.2111   -2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.8998   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.8150    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    2.5927    1.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    0.5392    1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0778    0.8935    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    0.4862    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327    0.8134    1.6679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1353    0.7209    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0644   -0.1676    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.1559   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.1388   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -2.5672   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -3.5243   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -3.7603    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -2.4115    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -2.8225    4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7299   -2.1477    4.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975   -0.7773    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.6190    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4206   -1.0025    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1648   -3.2270    3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9401   -3.3687    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1501   -2.4888    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0634   -3.7205    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6744   -2.1493    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5274   -2.3109    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8847   -0.0292    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2812   -0.2344    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3529    0.7458   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8750    1.6479    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    0.9118    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8927   -0.2899   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291    1.6313   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    2.7775   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882    2.6592   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165    1.7757   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068   -0.4232   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059    0.3354   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -0.2960   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    2.3748   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.5679   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0807   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    2.2886   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    4.6860   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.1963   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    5.1118   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    3.1119   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.2277   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    1.7038   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.5921   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.2386   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.2818    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.6544    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -2.4175   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -2.1284    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -1.2391   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.6012   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.1624    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -1.3882    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.2128   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.8298   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.9981   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    2.7621   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    2.0354   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.1142    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    1.5007    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.0962    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    1.8662    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    0.4755    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674   -0.0574    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.1964    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.8439   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789   -0.5025   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   -0.8976   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775   -1.0757   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619   -2.8737   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4871   -2.6951   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254   -4.1318   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3618   -4.2649   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -3.0309   -2.7958 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
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M  END


  Mrv1652309162102242D          

 44 44  0  0  1  0            999 V2000
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   -3.6009   -8.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -9.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8864   -9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864  -10.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4575   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -9.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3167   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5043  -11.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9243  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3368  -10.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9017   -6.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2994   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2555   -6.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4271   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2117   -4.9581    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
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 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
  3 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0289936

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO6/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-34(41)33(29-39)38-37(44)25-21-17-16-19-23-31-32(36(43)28-35(31)42)27-26-30(40)22-18-6-4-2/h20,24,26-27,30-35,39-42H,3-19,21-23,25,28-29H2,1-2H3,(H,38,44)/b24-20+,27-26+/t30-,31+,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
BZDMVOGRGJRIIM-LVNDOVKKSA-N

> <FORMULA>
C37H67NO6

> <MOLECULAR_WEIGHT>
621.944

> <EXACT_MASS>
621.496838881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.63628139248516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.751395494666666

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.951544494388017

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.366664373558521

> <JCHEM_PKA_STRONGEST_BASIC>
-0.940763176967306

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
182.40960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0289936
     RDKit          3D
Cer(d17:1/PGD1)
111111  0  0  0  0  0  0  0  0999 V2000
   -6.1080   -2.7625    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -1.7494    3.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0946   -0.3923    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6842    0.6433    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9292    1.8066   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803    1.7411   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800    0.4850   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    0.5146   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.5471   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.5396   -2.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2464    1.7143   -3.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    2.6137   -1.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0353    4.0038   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    4.3842   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.4800   -1.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.5464   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.7861   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.4477   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.1452   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.4118    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.7424   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.5253   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -0.7290    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -0.3143    0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1858    0.6151   -1.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5956    1.8998   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6284    0.5392    1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0778    0.8935    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    0.4862    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327    0.8134    1.6679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1353    0.7209    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0644   -0.1676    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.1559   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -1.1388   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -2.5672   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -3.5243   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -3.7603    3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7059    0.3354   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -0.2960   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    2.3748   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.5679   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0807   -3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    2.2886   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    4.6860   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.1963   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    5.1118   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    3.1119   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.2277   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7625    0.2386   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.2818    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.6544    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -2.4175   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -2.1284    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -1.2391   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.6012   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.1624    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -1.3882    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.2128   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.8298   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.9981   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    2.7621   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    2.0354   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    0.1142    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    1.5007    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.0962    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    1.8662    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    0.4755    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674   -0.0574    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.1964    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.8439   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789   -0.5025   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   -0.8976   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775   -1.0757   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619   -2.8737   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4871   -2.6951   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254   -4.1318   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3618   -4.2649   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -3.0309   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
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 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
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 39100  1  0
 40101  1  0
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 41103  1  0
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 44110  1  0
 44111  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      -8.055 -15.285   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.722 -16.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.722 -17.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.388 -18.365   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.388 -19.905   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.054 -17.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.721 -18.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.387 -17.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.053 -18.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.280 -17.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.614 -18.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.948 -17.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.281 -18.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.615 -17.595   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.949 -18.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.282 -17.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.616 -18.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.950 -17.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.284 -18.365   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -8.055 -18.365   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -9.389 -17.595   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.389 -16.055   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.723 -18.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.056 -17.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.390 -18.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.724 -17.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.057 -18.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.391 -17.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.725 -18.365   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.886 -19.896   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.741 -20.927   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -20.392 -20.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.162 -18.883   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -22.694 -18.722   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -20.132 -17.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.452 -16.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.307 -15.202   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.628 -13.695   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -18.483 -12.665   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -21.092 -13.220   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.412 -11.713   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.877 -11.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -23.197  -9.731   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.662  -9.255   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
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                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

COMPND    HMDB0289936
HETATM    1  C1  UNL     1      -6.108  -2.763   3.602  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.134  -1.749   3.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.075  -1.410   2.823  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.751  -2.657   2.432  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.747  -2.596   1.313  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.949  -1.807   1.471  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.095  -0.392   1.672  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.684   0.643   0.733  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.250   0.664   0.375  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.929   1.807  -0.589  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.480   1.741  -0.961  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.080   0.485  -1.687  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.624   0.515  -2.036  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.827   1.547  -1.702  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.401   1.540  -2.068  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.246   1.714  -3.445  1.00  0.00           O  
HETATM   17  C16 UNL     1      -2.629   2.614  -1.287  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.035   4.004  -1.578  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.313   4.384  -1.301  1.00  0.00           O  
HETATM   20  N1  UNL     1      -1.229   2.480  -1.674  1.00  0.00           N  
HETATM   21  C18 UNL     1      -0.346   1.546  -1.096  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.808   0.786  -0.211  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.061   1.448  -1.499  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.720   0.145  -1.311  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.781  -0.412   0.061  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.534  -1.742  -0.054  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.953  -1.525  -0.596  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.715  -0.729   0.395  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.101  -0.314   0.015  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.186   0.615  -1.164  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.553   0.211  -2.304  1.00  0.00           O  
HETATM   32  C27 UNL     1       5.596   1.900  -0.589  1.00  0.00           C  
HETATM   33  C28 UNL     1       5.874   1.815   0.869  1.00  0.00           C  
HETATM   34  O5  UNL     1       5.578   2.593   1.737  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.628   0.539   1.147  1.00  0.00           C  
HETATM   36  C30 UNL     1       8.078   0.894   0.955  1.00  0.00           C  
HETATM   37  C31 UNL     1       8.999   0.486   1.828  1.00  0.00           C  
HETATM   38  C32 UNL     1      10.433   0.813   1.668  1.00  0.00           C  
HETATM   39  O6  UNL     1      11.135   0.721   2.882  1.00  0.00           O  
HETATM   40  C33 UNL     1      11.064  -0.168   0.710  1.00  0.00           C  
HETATM   41  C34 UNL     1      10.440  -0.156  -0.664  1.00  0.00           C  
HETATM   42  C35 UNL     1      11.131  -1.139  -1.592  1.00  0.00           C  
HETATM   43  C36 UNL     1      11.041  -2.567  -1.099  1.00  0.00           C  
HETATM   44  C37 UNL     1      11.707  -3.524  -2.041  1.00  0.00           C  
HETATM   45  H1  UNL     1      -6.535  -3.760   3.454  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.605  -2.412   2.658  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.274  -2.823   4.358  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.730  -2.148   4.833  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.697  -0.777   4.299  1.00  0.00           H  
HETATM   50  H6  UNL     1      -8.756  -0.619   3.108  1.00  0.00           H  
HETATM   51  H7  UNL     1      -7.421  -1.002   2.013  1.00  0.00           H  
HETATM   52  H8  UNL     1      -9.165  -3.227   3.315  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.940  -3.369   2.060  1.00  0.00           H  
HETATM   54  H10 UNL     1      -9.150  -2.489   0.377  1.00  0.00           H  
HETATM   55  H11 UNL     1     -10.063  -3.721   1.209  1.00  0.00           H  
HETATM   56  H12 UNL     1     -11.674  -2.149   0.621  1.00  0.00           H  
HETATM   57  H13 UNL     1     -11.527  -2.311   2.355  1.00  0.00           H  
HETATM   58  H14 UNL     1     -10.885  -0.029   2.734  1.00  0.00           H  
HETATM   59  H15 UNL     1     -12.281  -0.234   1.724  1.00  0.00           H  
HETATM   60  H16 UNL     1     -11.353   0.746  -0.170  1.00  0.00           H  
HETATM   61  H17 UNL     1     -10.875   1.648   1.248  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.623   0.912   1.278  1.00  0.00           H  
HETATM   63  H19 UNL     1      -8.893  -0.290  -0.015  1.00  0.00           H  
HETATM   64  H20 UNL     1      -9.529   1.631  -1.504  1.00  0.00           H  
HETATM   65  H21 UNL     1      -9.196   2.778  -0.122  1.00  0.00           H  
HETATM   66  H22 UNL     1      -7.188   2.659  -1.531  1.00  0.00           H  
HETATM   67  H23 UNL     1      -6.816   1.776  -0.047  1.00  0.00           H  
HETATM   68  H24 UNL     1      -7.207  -0.423  -1.068  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.706   0.335  -2.595  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.149  -0.296  -2.569  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.237   2.375  -1.156  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.921   0.568  -1.767  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.561   1.081  -3.779  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.716   2.289  -0.237  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.364   4.686  -0.971  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.853   4.196  -2.674  1.00  0.00           H  
HETATM   77  H33 UNL     1      -4.609   5.112  -1.911  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.878   3.112  -2.425  1.00  0.00           H  
HETATM   79  H35 UNL     1       1.619   2.228  -0.907  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.162   1.704  -2.603  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.203  -0.592  -2.006  1.00  0.00           H  
HETATM   82  H38 UNL     1       2.762   0.239  -1.753  1.00  0.00           H  
HETATM   83  H39 UNL     1       2.260   0.282   0.762  1.00  0.00           H  
HETATM   84  H40 UNL     1       0.787  -0.654   0.507  1.00  0.00           H  
HETATM   85  H41 UNL     1       1.947  -2.418  -0.679  1.00  0.00           H  
HETATM   86  H42 UNL     1       2.598  -2.128   0.987  1.00  0.00           H  
HETATM   87  H43 UNL     1       3.989  -1.239  -1.636  1.00  0.00           H  
HETATM   88  H44 UNL     1       4.366  -2.601  -0.600  1.00  0.00           H  
HETATM   89  H45 UNL     1       4.201   0.162   0.807  1.00  0.00           H  
HETATM   90  H46 UNL     1       4.849  -1.388   1.315  1.00  0.00           H  
HETATM   91  H47 UNL     1       6.765  -1.213  -0.146  1.00  0.00           H  
HETATM   92  H48 UNL     1       7.265   0.830  -1.350  1.00  0.00           H  
HETATM   93  H49 UNL     1       5.443   0.998  -2.914  1.00  0.00           H  
HETATM   94  H50 UNL     1       6.171   2.762  -1.019  1.00  0.00           H  
HETATM   95  H51 UNL     1       4.547   2.035  -0.842  1.00  0.00           H  
HETATM   96  H52 UNL     1       6.422   0.114   2.127  1.00  0.00           H  
HETATM   97  H53 UNL     1       8.413   1.501   0.129  1.00  0.00           H  
HETATM   98  H54 UNL     1       8.644  -0.096   2.670  1.00  0.00           H  
HETATM   99  H55 UNL     1      10.541   1.866   1.269  1.00  0.00           H  
HETATM  100  H56 UNL     1      12.086   0.476   2.707  1.00  0.00           H  
HETATM  101  H57 UNL     1      12.167  -0.057   0.689  1.00  0.00           H  
HETATM  102  H58 UNL     1      10.860  -1.196   1.123  1.00  0.00           H  
HETATM  103  H59 UNL     1      10.396   0.844  -1.129  1.00  0.00           H  
HETATM  104  H60 UNL     1       9.379  -0.502  -0.544  1.00  0.00           H  
HETATM  105  H61 UNL     1      12.207  -0.898  -1.676  1.00  0.00           H  
HETATM  106  H62 UNL     1      10.677  -1.076  -2.593  1.00  0.00           H  
HETATM  107  H63 UNL     1       9.962  -2.874  -0.971  1.00  0.00           H  
HETATM  108  H64 UNL     1      11.487  -2.695  -0.095  1.00  0.00           H  
HETATM  109  H65 UNL     1      10.925  -4.132  -2.568  1.00  0.00           H  
HETATM  110  H66 UNL     1      12.362  -4.265  -1.502  1.00  0.00           H  
HETATM  111  H67 UNL     1      12.347  -3.031  -2.796  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   14   70
CONECT   14   15   71
CONECT   15   16   17   72
CONECT   16   73
CONECT   17   18   20   74
CONECT   18   19   75   76
CONECT   19   77
CONECT   20   21   78
CONECT   21   22   22   23
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   35   91
CONECT   30   31   32   92
CONECT   31   93
CONECT   32   33   94   95
CONECT   33   34   34   35
CONECT   35   36   96
CONECT   36   37   37   97
CONECT   37   38   98
CONECT   38   39   40   99
CONECT   39  100
CONECT   40   41  101  102
CONECT   41   42  103  104
CONECT   42   43  105  106
CONECT   43   44  107  108
CONECT   44  109  110  111
END

HMDB0289936
     RDKit          3D
Cer(d17:1/PGD1)
111111  0  0  0  0  0  0  0  0999 V2000
   -6.1080   -2.7625    3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343   -1.7494    3.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0753   -1.4104    2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 44111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(2S,3R)-1,3-Dihydroxyheptadec-4-en-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanimidate	Generator

Chemical Formula

C₃₇H₆₇NO₆

Average Molecular Weight

621.944

Monoisotopic Molecular Weight

621.496838881

IUPAC Name

N-[(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamide

Traditional Name

N-[(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C37H67NO6/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-34(41)33(29-39)38-37(44)25-21-17-16-19-23-31-32(36(43)28-35(31)42)27-26-30(40)22-18-6-4-2/h20,24,26-27,30-35,39-42H,3-19,21-23,25,28-29H2,1-2H3,(H,38,44)/b24-20+,27-26+/t30-,31+,32+,33-,34+,35-/m0/s1

InChI Key

BZDMVOGRGJRIIM-LVNDOVKKSA-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: HMDB0289936)

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	6.62	ALOGPS
logP	7.75	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.37	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	28	ChemAxon
Refractivity	182.41 m³·mol⁻¹	ChemAxon
Polarizability	78.64 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]+	262.984	32859911
AllCCS	[M+H-H2O]+	262.535	32859911
AllCCS	[M+Na]+	263.466	32859911
AllCCS	[M+NH4]+	263.363	32859911
AllCCS	[M-H]-	248.968	32859911
AllCCS	[M+Na-2H]-	253.378	32859911
AllCCS	[M+HCOO]-	258.341	32859911
DeepCCS	[M+H]+	257.37	30932474
DeepCCS	[M-H]-	255.545	30932474
DeepCCS	[M-2H]-	288.786	30932474
DeepCCS	[M+Na]+	262.976	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(d17:1/PGD1) 10V, Positive-QTOF	splash10-00di-0000009000-ff71ed5417b5b3a8cb3f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 20V, Positive-QTOF	splash10-0fk9-0050009000-58b102120404d212d6ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 40V, Positive-QTOF	splash10-0udi-0090014000-1bf980c3c1139f5fa64d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 10V, Positive-QTOF	splash10-004i-0000009000-a935c4eff14cdb2487be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 20V, Positive-QTOF	splash10-004i-0000009000-a935c4eff14cdb2487be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 40V, Positive-QTOF	splash10-03di-0000019000-53560615e7bcb336932d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 10V, Negative-QTOF	splash10-00di-0000009000-74ecec821d10e20be3cd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 20V, Negative-QTOF	splash10-00di-0010009000-e76c3bbd6502eb36f28a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/PGD1) 40V, Negative-QTOF	splash10-0079-0044099000-0e9f416760a7df3fdb81	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(d17:1/PGD1) (HMDB0289936)

MOL for HMDB0289936 (Cer(d17:1/PGD1))

3D MOL for HMDB0289936 (Cer(d17:1/PGD1))

3D SDF for HMDB0289936 (Cer(d17:1/PGD1))

3D-SDF for HMDB0289936 (Cer(d17:1/PGD1))

PDB for HMDB0289936 (Cer(d17:1/PGD1))

3D PDB for HMDB0289936 (Cer(d17:1/PGD1))

SMILES for HMDB0289936 (Cer(d17:1/PGD1))

INCHI for HMDB0289936 (Cer(d17:1/PGD1))

Structure for HMDB0289936 (Cer(d17:1/PGD1))

3D Structure for HMDB0289936 (Cer(d17:1/PGD1))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra