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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-26 14:11:37 UTC

Update Date

2022-03-07 02:51:02 UTC

HMDB ID

HMDB0010702

Secondary Accession Numbers

HMDB10702

Metabolite Identification

Common Name

CerP(d18:1/20:0)

Description

CerP(d18:1/20:0), also known as N-eicosanoyl-sphing-4-enine-1-phosphate, is a ceramide phosphate (CerP). Ceramide phosphates 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, ceramide phosphate are formed from ceramides by the action of a specific ceramide kinase (CerK) and can be dephosphorylated by phosphatidate phosphatase back to the ceramide. CerPs are an important metabolite of ceramide as it acts as a mediator of the inflammatory response. CerPs are also known to have a dual regulatory capacity acting as intracellular second messengers to regulate cell survival, or as extracellular receptor ligands to stimulate chemotaxis. Moreover, CerPs have been shown to be specific and potent inducers of arachidonic acid and prostanoid synthesis in cells through the translocation and activation of cytoplasmic phospholipase A2. In terms of its appearance and structure, CerP(d18:1/20:0) is a colorless solid that consists of an unsaturated 18-carbon sphingoid base with an attached saturated eicosanoyl 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


  Mrv0541 02241201172D          

 48 47  0  0  1  0            999 V2000
   18.3901  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7150  -12.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0399  -11.7723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0652  -12.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1882  -12.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403  -11.7723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506  -11.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1301  -12.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4155  -11.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3028  -12.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737  -14.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724  -11.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6139  -11.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4675  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6109  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3254  -12.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486  -11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232  -12.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9013  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4724  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7579  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132  -13.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  1  0  0  0
 12 11  2  0  0  0  0
  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  3 27  1  0  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
M  END

HMDB0010702
     RDKit          3D
CerP(d18:1/20:0)
122121  0  0  0  0  0  0  0  0999 V2000
   15.3187   -1.2134   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4116   -0.2747   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -0.8986   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146    0.0264   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946    1.3491   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    1.5492   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    0.9349    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231    1.1959    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    0.9740    2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.6294    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    1.6430    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.2379    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    0.1103   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    0.5475   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.9927    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4049    0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4269    1.9708   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.2329    0.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7973   -0.8652   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.3947   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.5802   -3.1225 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3030   -2.3261   -2.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -0.8016   -4.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -2.7069   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.6594    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    0.4577    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.1401    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.9084    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.4961    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -0.9906    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.6594    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -1.1338    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -1.4013    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -0.8364    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -1.3788   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5272   -0.9205   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -1.2245   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0897   -0.8463    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473    0.5271    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7871    1.6415    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2636    1.6543    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8643    0.6338    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3976    0.7554    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9568   -0.2957   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4974   -0.1366   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9321    1.2140   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984   -1.0325    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0618   -2.2907   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822   -1.1192   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340   -0.1594   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4152    0.7063   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7290   -1.3136   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2314   -1.8160   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953   -0.4858   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4600    0.1464   -3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3657    2.0321   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8837    1.9079   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    2.6343    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898    1.1443   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -0.2141    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8230    0.9169    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6192    2.2647    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9684    0.5927    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9955    0.9975    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453   -0.1947    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    1.2135    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.7105    3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2733    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    2.2377    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.2999    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.3194    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.9580   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.7186   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    0.4993   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.0260    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.2356    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.0624   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.2164    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.6742   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3379   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.3002   -5.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -3.1313   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    1.1432   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    2.0176    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.6236   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.9079    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.9631    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.4206    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.2442    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.7359    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.5759   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.6493   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0512   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   -2.5039    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.9377    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.2785    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3255   -0.8749    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -2.5211   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -1.1591   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6288   -1.3308   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4146    0.1932   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8673   -2.3795   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -0.9759   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3726   -1.4474    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0526   -1.3916    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2968    0.4943    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    0.8582    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4605    1.9360   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5155    2.5965    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241201172D          

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M  END
> <DATABASE_ID>
HMDB0010702

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1

> <INCHI_KEY>
QDXTYNOQCQVNET-NUKVNZTCSA-N

> <FORMULA>
C38H76NO6P

> <MOLECULAR_WEIGHT>
673.9869

> <EXACT_MASS>
673.541025681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.32214202746314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
12.358239552148708

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.53576421657912

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.528373897312878

> <JCHEM_PKA_STRONGEST_BASIC>
0.0006800844954926166

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
195.05259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20 CerP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010702
     RDKit          3D
CerP(d18:1/20:0)
122121  0  0  0  0  0  0  0  0999 V2000
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    9.7453   -0.1947    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    1.2135    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.7105    3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2733    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    2.2377    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.2999    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.3194    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.9580   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.7186   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    0.4993   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.0260    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.2356    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.0624   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.2164    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.6742   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3379   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.3002   -5.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -3.1313   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    1.1432   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    2.0176    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.6236   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.9079    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.9631    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.4206    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.2442    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.7359    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.5759   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.6493   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0512   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   -2.5039    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.9377    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.2785    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3255   -0.8749    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -2.5211   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -1.1591   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6288   -1.3308   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4146    0.1932   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8673   -2.3795   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -0.9759   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3726   -1.4474    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0526   -1.3916    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2968    0.4943    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    0.8582    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4605    1.9360   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5155    2.5965    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6930    1.5504    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6006    2.6837    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4992    0.8453   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5843   -0.3849    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6262    1.7834   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7222    0.6160    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0701   -0.3233   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6142   -1.3145   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4321   -0.3345   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0084   -0.9253   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7078    1.2448   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4610    2.0539   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0261    1.3205   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
 14 15  2  0
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 16 18  1  0
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 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      34.328 -21.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.068 -22.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.808 -21.975   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      35.588 -22.702   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      32.085 -24.158   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0      36.849 -21.975   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      36.121 -20.715   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      37.576 -23.235   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.109 -21.247   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      34.165 -24.213   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      30.751 -24.928   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.751 -26.468   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      30.935 -20.769   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      32.879 -20.610   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.470 -22.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.803 -21.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.137 -22.745   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.471 -21.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.805 -22.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.138 -21.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.472 -22.745   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.806 -21.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.139 -22.745   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.473 -21.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.807 -22.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.140 -21.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.474 -22.745   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.157 -21.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.803 -22.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.417 -24.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.084 -24.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.750 -24.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.416 -24.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.082 -24.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.749 -24.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.415 -24.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.081 -24.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.748 -24.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.414 -24.928   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.080 -24.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.747 -24.928   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.413 -24.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.079 -24.928   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.746 -24.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.078 -24.158   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.412 -24.928   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.745 -24.928   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.411 -24.158   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5   10                                             
CONECT    3    2   13   14   27                                             
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2                                                            
CONECT   11   12    5   30                                                  
CONECT   12   11                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15   16   28                                                       
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   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3                                                       
CONECT   28   15   29                                                       
CONECT   29   28                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   46   47                                                       
CONECT   46   45   44                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0010702
HETATM    1  C1  UNL     1      15.319  -1.213  -0.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.412  -0.275  -1.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.018  -0.899  -1.232  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.115   0.026  -1.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.895   1.349  -1.404  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.163   1.549  -0.123  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.694   0.935   1.080  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.223   1.196   2.435  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.919   0.974   2.989  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.665   1.629   2.708  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.985   1.643   1.403  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.714   0.238   0.933  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.020   0.110  -0.368  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.636   0.548  -0.470  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.835   0.993   0.485  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.412   1.405   0.164  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.427   1.971  -1.092  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.479   0.233   0.317  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.797  -0.865  -0.684  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.679  -0.395  -1.975  1.00  0.00           O  
HETATM   21  P1  UNL     1       3.037  -1.580  -3.123  1.00  0.00           P  
HETATM   22  O3  UNL     1       4.303  -2.326  -2.766  1.00  0.00           O  
HETATM   23  O4  UNL     1       3.306  -0.802  -4.602  1.00  0.00           O  
HETATM   24  O5  UNL     1       1.821  -2.707  -3.322  1.00  0.00           O  
HETATM   25  N1  UNL     1       1.134   0.659   0.060  1.00  0.00           N  
HETATM   26  C19 UNL     1       0.057   0.458   0.964  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.360  -0.140   2.038  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.327   0.908   0.685  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.323   0.496   1.714  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.484  -0.991   1.856  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.951  -1.659   0.598  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.324  -1.134   0.167  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.359  -1.401   1.190  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.699  -0.836   0.757  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.217  -1.379  -0.514  1.00  0.00           C  
HETATM   36  C28 UNL     1      -8.527  -0.921  -0.992  1.00  0.00           C  
HETATM   37  C29 UNL     1      -9.782  -1.224  -0.321  1.00  0.00           C  
HETATM   38  C30 UNL     1     -10.090  -0.846   1.052  1.00  0.00           C  
HETATM   39  C31 UNL     1     -10.047   0.527   1.499  1.00  0.00           C  
HETATM   40  C32 UNL     1     -10.787   1.642   0.947  1.00  0.00           C  
HETATM   41  C33 UNL     1     -12.264   1.654   0.912  1.00  0.00           C  
HETATM   42  C34 UNL     1     -12.864   0.634   0.026  1.00  0.00           C  
HETATM   43  C35 UNL     1     -14.398   0.755   0.061  1.00  0.00           C  
HETATM   44  C36 UNL     1     -14.957  -0.296  -0.844  1.00  0.00           C  
HETATM   45  C37 UNL     1     -14.497  -0.137  -2.270  1.00  0.00           C  
HETATM   46  C38 UNL     1     -14.932   1.214  -2.805  1.00  0.00           C  
HETATM   47  H1  UNL     1      15.298  -1.032   0.691  1.00  0.00           H  
HETATM   48  H2  UNL     1      15.062  -2.291  -0.593  1.00  0.00           H  
HETATM   49  H3  UNL     1      16.382  -1.119  -0.711  1.00  0.00           H  
HETATM   50  H4  UNL     1      14.734  -0.159  -2.207  1.00  0.00           H  
HETATM   51  H5  UNL     1      14.415   0.706  -0.676  1.00  0.00           H  
HETATM   52  H6  UNL     1      12.729  -1.314  -0.290  1.00  0.00           H  
HETATM   53  H7  UNL     1      13.231  -1.816  -1.924  1.00  0.00           H  
HETATM   54  H8  UNL     1      11.095  -0.486  -2.140  1.00  0.00           H  
HETATM   55  H9  UNL     1      12.460   0.146  -3.046  1.00  0.00           H  
HETATM   56  H10 UNL     1      11.366   2.032  -2.158  1.00  0.00           H  
HETATM   57  H11 UNL     1      12.884   1.908  -1.261  1.00  0.00           H  
HETATM   58  H12 UNL     1      10.961   2.634   0.047  1.00  0.00           H  
HETATM   59  H13 UNL     1      10.090   1.144  -0.337  1.00  0.00           H  
HETATM   60  H14 UNL     1      11.447  -0.214   0.943  1.00  0.00           H  
HETATM   61  H15 UNL     1      12.823   0.917   1.032  1.00  0.00           H  
HETATM   62  H16 UNL     1      11.619   2.265   2.760  1.00  0.00           H  
HETATM   63  H17 UNL     1      11.968   0.593   3.117  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.996   0.997   4.174  1.00  0.00           H  
HETATM   65  H19 UNL     1       9.745  -0.195   2.924  1.00  0.00           H  
HETATM   66  H20 UNL     1       7.894   1.214   3.476  1.00  0.00           H  
HETATM   67  H21 UNL     1       8.746   2.710   3.093  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.510   2.273   0.666  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.026   2.238   1.567  1.00  0.00           H  
HETATM   70  H24 UNL     1       8.678  -0.300   0.881  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.096  -0.319   1.690  1.00  0.00           H  
HETATM   72  H26 UNL     1       7.149  -0.958  -0.701  1.00  0.00           H  
HETATM   73  H27 UNL     1       7.632   0.719  -1.114  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.204   0.499  -1.499  1.00  0.00           H  
HETATM   75  H29 UNL     1       5.201   1.026   1.485  1.00  0.00           H  
HETATM   76  H30 UNL     1       3.123   2.236   0.874  1.00  0.00           H  
HETATM   77  H31 UNL     1       2.571   2.062  -1.532  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.556  -0.216   1.340  1.00  0.00           H  
HETATM   79  H33 UNL     1       2.041  -1.674  -0.543  1.00  0.00           H  
HETATM   80  H34 UNL     1       3.782  -1.338  -0.487  1.00  0.00           H  
HETATM   81  H35 UNL     1       3.988  -1.300  -5.131  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.530  -3.131  -2.484  1.00  0.00           H  
HETATM   83  H37 UNL     1       0.920   1.143  -0.834  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.298   2.018   0.657  1.00  0.00           H  
HETATM   85  H39 UNL     1      -1.642   0.624  -0.355  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.318   0.908   1.453  1.00  0.00           H  
HETATM   87  H41 UNL     1      -2.030   0.963   2.678  1.00  0.00           H  
HETATM   88  H42 UNL     1      -1.522  -1.421   2.177  1.00  0.00           H  
HETATM   89  H43 UNL     1      -3.202  -1.244   2.661  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.102  -2.736   0.819  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.291  -1.576  -0.258  1.00  0.00           H  
HETATM   92  H46 UNL     1      -4.622  -1.649  -0.788  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.294  -0.051  -0.056  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.479  -2.504   1.275  1.00  0.00           H  
HETATM   95  H49 UNL     1      -5.143  -0.938   2.181  1.00  0.00           H  
HETATM   96  H50 UNL     1      -6.474   0.279   0.615  1.00  0.00           H  
HETATM   97  H51 UNL     1      -7.325  -0.875   1.642  1.00  0.00           H  
HETATM   98  H52 UNL     1      -7.172  -2.521  -0.488  1.00  0.00           H  
HETATM   99  H53 UNL     1      -6.412  -1.159  -1.298  1.00  0.00           H  
HETATM  100  H54 UNL     1      -8.629  -1.331  -2.064  1.00  0.00           H  
HETATM  101  H55 UNL     1      -8.415   0.193  -1.227  1.00  0.00           H  
HETATM  102  H56 UNL     1      -9.867  -2.379  -0.340  1.00  0.00           H  
HETATM  103  H57 UNL     1     -10.628  -0.976  -1.045  1.00  0.00           H  
HETATM  104  H58 UNL     1      -9.373  -1.447   1.725  1.00  0.00           H  
HETATM  105  H59 UNL     1     -11.053  -1.392   1.341  1.00  0.00           H  
HETATM  106  H60 UNL     1     -10.297   0.494   2.634  1.00  0.00           H  
HETATM  107  H61 UNL     1      -8.940   0.858   1.591  1.00  0.00           H  
HETATM  108  H62 UNL     1     -10.460   1.936  -0.102  1.00  0.00           H  
HETATM  109  H63 UNL     1     -10.515   2.596   1.551  1.00  0.00           H  
HETATM  110  H64 UNL     1     -12.693   1.550   1.974  1.00  0.00           H  
HETATM  111  H65 UNL     1     -12.601   2.684   0.554  1.00  0.00           H  
HETATM  112  H66 UNL     1     -12.499   0.845  -1.011  1.00  0.00           H  
HETATM  113  H67 UNL     1     -12.584  -0.385   0.262  1.00  0.00           H  
HETATM  114  H68 UNL     1     -14.626   1.783  -0.265  1.00  0.00           H  
HETATM  115  H69 UNL     1     -14.722   0.616   1.104  1.00  0.00           H  
HETATM  116  H70 UNL     1     -16.070  -0.323  -0.773  1.00  0.00           H  
HETATM  117  H71 UNL     1     -14.614  -1.314  -0.523  1.00  0.00           H  
HETATM  118  H72 UNL     1     -13.432  -0.334  -2.349  1.00  0.00           H  
HETATM  119  H73 UNL     1     -15.008  -0.925  -2.869  1.00  0.00           H  
HETATM  120  H74 UNL     1     -14.708   1.245  -3.890  1.00  0.00           H  
HETATM  121  H75 UNL     1     -14.461   2.054  -2.286  1.00  0.00           H  
HETATM  122  H76 UNL     1     -16.026   1.321  -2.654  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   74
CONECT   15   16   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   25   78
CONECT   19   20   79   80
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   81
CONECT   24   82
CONECT   25   26   83
CONECT   26   27   27   28
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46  120  121  122
END

HMDB0010702
     RDKit          3D
CerP(d18:1/20:0)
122121  0  0  0  0  0  0  0  0999 V2000
   15.3187   -1.2134   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4116   -0.2747   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -0.8986   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146    0.0264   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946    1.3491   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    1.5492   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    0.9349    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231    1.1959    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    0.9740    2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.6294    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    1.6430    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.2379    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    0.1103   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    0.5475   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.9927    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4049    0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4269    1.9708   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.2329    0.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7973   -0.8652   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.3947   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.5802   -3.1225 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3030   -2.3261   -2.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -0.8016   -4.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -2.7069   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.6594    0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    0.4577    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.1401    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    0.9084    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.4961    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -0.9906    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.6594    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -1.1338    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -1.4013    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -0.8364    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -1.3788   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5272   -0.9205   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -1.2245   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0897   -0.8463    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473    0.5271    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7871    1.6415    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2636    1.6543    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8643    0.6338    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3976    0.7554    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9568   -0.2957   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4974   -0.1366   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9321    1.2140   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984   -1.0325    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0618   -2.2907   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822   -1.1192   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340   -0.1594   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4152    0.7063   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7290   -1.3136   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2314   -1.8160   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953   -0.4858   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4600    0.1464   -3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3657    2.0321   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8837    1.9079   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    2.6343    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898    1.1443   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -0.2141    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8230    0.9169    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6192    2.2647    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9684    0.5927    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9955    0.9975    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453   -0.1947    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    1.2135    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.7105    3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2733    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    2.2377    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -0.2999    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.3194    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.9580   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.7186   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    0.4993   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.0260    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.2356    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.0624   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.2164    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.6742   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.3379   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.3002   -5.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -3.1313   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    1.1432   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    2.0176    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.6236   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.9079    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.9631    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.4206    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.2442    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -2.7359    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.5759   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -1.6493   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0512   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   -2.5039    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.9377    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.2785    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3255   -0.8749    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -2.5211   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -1.1591   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6288   -1.3308   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4146    0.1932   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8673   -2.3795   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -0.9759   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3726   -1.4474    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0526   -1.3916    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2968    0.4943    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    0.8582    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4605    1.9360   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5155    2.5965    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6930    1.5504    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6006    2.6837    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4992    0.8453   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5843   -0.3849    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6262    1.7834   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7222    0.6160    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0701   -0.3233   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6142   -1.3145   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4321   -0.3345   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0084   -0.9253   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7078    1.2448   -3.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4610    2.0539   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0261    1.3205   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  1
 17 77  1  0
 18 78  1  1
 19 79  1  0
 19 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 46122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Eicosanoylsphing-4-enine-1-phosphate	ChEBI
N-Eicosanoylsphingosine 1-phosphate	ChEBI
N-Icosanoylsphing-4-enine-1-phosphate	ChEBI
N-Eicosanoylsphing-4-enine-1-phosphoric acid	Generator
N-Eicosanoylsphingosine 1-phosphoric acid	Generator
N-Icosanoylsphing-4-enine-1-phosphoric acid	Generator
Ceramide phosphate	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphing-4-enine	MetBuilder
Ceramide phosphate(D18:1/20:0)	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-D-erythro-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-4-sphingenine	MetBuilder
N-(Eicosanoyl)-1-phosphate-D-sphingosine	MetBuilder
N-(Eicosanoyl)-1-phosphate-sphingenine	MetBuilder
N-(Eicosanoyl)-1-phosphate-erythro-4-sphingenine	MetBuilder
N-(Eicosanoyl)-sphing-4-enine-1-phosphate	HMDB
[(e,2S,3R)-3-Hydroxy-2-(icosanoylamino)octadec-4-enyl] dihydrogen phosphate	HMDB

Chemical Formula

C₃₈H₇₆NO₆P

Average Molecular Weight

673.9869

Monoisotopic Molecular Weight

673.541025681

IUPAC Name

{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

C20 CerP

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1

InChI Key

QDXTYNOQCQVNET-NUKVNZTCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphoethanolamine
Monoalkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acylsphingosine 1-phosphate (CHEBI:73140 )
Ceramide 1-phosphates (LMSP02050005 )

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0010702)

Disposition

Biological location

Cellular substructure

Tissue

All Tissues (HMDB: HMDB0010702)
All Tissues (HMDB: HMDB0010702)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010702)

Source

Endogenous

Endogenous (HMDB: HMDB0010702)

Animal

Animal (HMDB: HMDB0010702)

Exogenous

Food

Food (HMDB: HMDB0010702)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0010702)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0010702)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010702)

Lipid metabolism pathway (HMDB: HMDB0010702)

Cellular process

Cell signaling (HMDB: HMDB0010702)

Biochemical process

Lipid transport (HMDB: HMDB0010702)

Role

Biological role

Energy source (HMDB: HMDB0010702)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0010702)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010702)

Physical Properties

State

Solid

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
Water Solubility	7.3e-05 g/L	ALOGPS
logP	9.07	ALOGPS
logP	12.36	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	0.00068	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	195.05 m³·mol⁻¹	ChemAxon
Polarizability	86.32 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	273.006	31661259
DarkChem	[M-H]-	263.337	31661259
DeepCCS	[M+H]+	273.732	30932474
DeepCCS	[M-H]-	271.841	30932474
DeepCCS	[M-2H]-	305.519	30932474
DeepCCS	[M+Na]+	280.712	30932474
AllCCS	[M+H]+	279.3	32859911
AllCCS	[M+H-H2O]+	278.9	32859911
AllCCS	[M+NH4]+	279.6	32859911
AllCCS	[M+Na]+	279.6	32859911
AllCCS	[M-H]-	264.3	32859911
AllCCS	[M+Na-2H]-	268.8	32859911
AllCCS	[M+HCOO]-	273.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.66 minutes	32390414
Predicted by Siyang on May 30, 2022	30.3452 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	84.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4652.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	373.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	338.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	927.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1440.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1220.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	299.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3161.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1013.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2517.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1132.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	665.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	571.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	497.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CerP(d18:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC	4600.0	Standard polar	33892256
CerP(d18:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC	4146.5	Standard non polar	33892256
CerP(d18:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC	5209.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CerP(d18:1/20:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4909.6	Semi standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4481.8	Standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	5617.8	Standard polar	33892256
CerP(d18:1/20:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4950.8	Semi standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4485.4	Standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	6052.9	Standard polar	33892256
CerP(d18:1/20:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4934.3	Semi standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4594.2	Standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	5437.4	Standard polar	33892256
CerP(d18:1/20:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4898.0	Semi standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4565.0	Standard non polar	33892256
CerP(d18:1/20:0),2TMS,isomer #4	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	5794.9	Standard polar	33892256
CerP(d18:1/20:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4919.8	Semi standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4459.5	Standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC	4999.3	Standard polar	33892256
CerP(d18:1/20:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4921.8	Semi standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4494.5	Standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	5311.4	Standard polar	33892256
CerP(d18:1/20:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4863.4	Semi standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4546.3	Standard non polar	33892256
CerP(d18:1/20:0),3TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	5201.8	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues

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

FDB027852

KNApSAcK ID

Not Available

Chemspider ID

4446697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283584

PDB ID

Not Available

ChEBI ID

73140

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
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Showing metabocard for CerP(d18:1/20:0) (HMDB0010702)

MOL for HMDB0010702 (CerP(d18:1/20:0))

3D MOL for HMDB0010702 (CerP(d18:1/20:0))

3D SDF for HMDB0010702 (CerP(d18:1/20:0))

3D-SDF for HMDB0010702 (CerP(d18:1/20:0))

PDB for HMDB0010702 (CerP(d18:1/20:0))

3D PDB for HMDB0010702 (CerP(d18:1/20:0))

SMILES for HMDB0010702 (CerP(d18:1/20:0))

INCHI for HMDB0010702 (CerP(d18:1/20:0))

Structure for HMDB0010702 (CerP(d18:1/20:0))

3D Structure for HMDB0010702 (CerP(d18:1/20:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized