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Showing metabocard for CerP(d18:1/26:0) (HMDB0010706)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-26 14:11:41 UTC
Update Date2022-03-07 02:51:02 UTC
HMDB IDHMDB0010706
Secondary Accession Numbers
  • HMDB10706
Metabolite Identification
Common NameCerP(d18:1/26:0)
DescriptionCerP(d18:1/26:0), also known as N-hexacosanoyl-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(d18:1/26:0) is a colorless solid that consists of an unsaturated 18-carbon sphingoid base with an attached saturated hexacosanoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481 ).
Structure
Data?1582752863
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010706 (CerP(d18:1/26:0))


  Mrv0541 02241201172D          

 54 53  0  0  1  0            999 V2000
   23.2851  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6100  -12.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9349  -12.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9603  -12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0832  -13.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6353  -12.3223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2456  -11.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0251  -12.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3105  -11.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1978  -13.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687  -14.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5089  -11.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3612  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2191  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6480  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3626  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0770  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7915  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5060  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7964  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9385  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5095  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9294  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6489  -13.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  5  1  6  0  0  0
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  2 10  1  1  0  0  0
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  5 11  1  0  0  0  0
 13  3  1  6  0  0  0
  3 14  1  1  0  0  0
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 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0010706 (CerP(d18:1/26:0))

HMDB0010706
     RDKit          3D
CerP(d18:1/26:0)
140139  0  0  0  0  0  0  0  0999 V2000
    0.8679    5.6837    3.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    4.2051    3.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    3.9639    3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    2.5393    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    2.0883    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.6389    5.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.2964    4.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.2239    4.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.1910    3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -1.1624    3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.5214    4.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -2.8991    5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -3.9614    4.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -3.7355    4.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258   -3.4930    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724   -3.2451    2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8733   -2.0684    3.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -3.0631    1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7576   -4.3384    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.8814    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -6.3342   -0.5940 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1468   -7.4685    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -6.6727   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -6.2341   -1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -2.0397    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -0.8675    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5640   -0.5986   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    0.1475   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    1.2223   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3536   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    2.1434   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    1.6072   -2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    1.3817   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    2.5914   -4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    3.8001   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    3.6616   -3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    5.0039   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    5.1252   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    4.4048   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    2.9517   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    2.4292   -2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.9841   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.2463   -3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    0.0863   -4.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.7005   -4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.0480   -3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -2.7518   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -4.1005   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -4.7539   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -3.9183   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -4.5253    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -4.6925   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    6.2628    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    5.9118    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    5.8541    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    3.5815    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    3.9815    4.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    4.3182    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6420    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.5049    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    1.8672    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    2.6839    5.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.3036    5.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.5714    4.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.4084    6.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.3257    4.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.1245    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    0.7723    4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -0.5158    5.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.7876    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -2.1862    3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.1041    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -1.7465    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.8056    5.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -1.3264    4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -3.0966    5.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -3.0368    6.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.0027    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -4.9244    4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.7850    5.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -3.4724    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -4.0751    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -1.8085    4.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -2.6653    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -5.1205    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2194   -4.1972   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290   -6.2544   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -5.3435   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.1887    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.4582   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    0.4228    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    1.7132   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    0.8317   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897    3.0158   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    3.0358   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.6037   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    3.1737   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4402    0.8945   -3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2010   -0.4963   -5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    1.0171   -4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52140  1  0
M  END
Download

3D SDF for HMDB0010706 (CerP(d18:1/26:0))


  Mrv0541 02241201172D          

 54 53  0  0  1  0            999 V2000
   23.2851  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6100  -12.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9349  -12.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9603  -12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0832  -13.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6353  -12.3223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2456  -11.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0251  -12.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3105  -11.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1978  -13.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687  -14.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4674  -11.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5089  -11.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3612  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0757  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7901  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5046  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6480  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3626  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0770  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7915  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5060  -12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2204  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2183  -12.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6543  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9398  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2253  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5109  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7964  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0819  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3674  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6529  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2240  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5095  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9294  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  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
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 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
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010706

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1

> <INCHI_KEY>
APJQQWPKXQLDRV-GVOPMEMSSA-N

> <FORMULA>
C44H88NO6P

> <MOLECULAR_WEIGHT>
758.1464

> <EXACT_MASS>
757.634926065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
99.23127739294148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.76

> <JCHEM_LOGP>
15.025651542148708

> <ALOGPS_LOGS>
-7.21

> <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>
222.65859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010706 (CerP(d18:1/26:0))

HMDB0010706
     RDKit          3D
CerP(d18:1/26:0)
140139  0  0  0  0  0  0  0  0999 V2000
    0.8679    5.6837    3.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    4.2051    3.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    3.9639    3.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    2.5393    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    2.0883    4.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.6389    5.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.2964    4.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.2239    4.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.1910    3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -1.1624    3.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.5214    4.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -2.8991    5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -3.9614    4.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -3.7355    4.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258   -3.4930    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724   -3.2451    2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8733   -2.0684    3.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -3.0631    1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7576   -4.3384    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.8814    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -6.3342   -0.5940 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1468   -7.4685    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0010706 (CerP(d18:1/26:0))

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      43.466 -23.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.205 -23.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.945 -23.002   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      44.726 -23.729   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      41.222 -25.185   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0      45.986 -23.002   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      45.258 -21.741   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      46.714 -24.262   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      47.246 -22.274   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      43.303 -25.240   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      39.888 -25.954   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      39.888 -27.495   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      40.072 -21.795   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      42.017 -21.637   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.607 -23.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.941 -23.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.275 -23.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.608 -23.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.942 -23.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.276 -23.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.609 -23.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.943 -23.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.277 -23.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.610 -23.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.944 -23.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.278 -23.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.611 -23.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.295 -22.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.941 -23.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.555 -25.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.221 -25.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.887 -25.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.554 -25.954   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.220 -25.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.886 -25.954   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.552 -25.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.219 -25.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.885 -25.184   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.551 -25.954   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.218 -25.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.884 -25.954   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.550 -25.184   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.212 -25.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.873 -25.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.535 -25.946   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.196 -25.184   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.879 -25.946   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.541 -25.184   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.212 -25.963   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.873 -25.201   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.545 -25.980   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.206 -25.218   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.877 -25.996   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.539 -25.235   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0010706 (CerP(d18:1/26:0))

COMPND    HMDB0010706
HETATM    1  C1  UNL     1       0.868   5.684   3.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.173   4.205   3.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.634   3.964   3.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.034   2.539   3.400  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.735   2.088   4.797  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.123   0.639   5.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.378  -0.296   4.106  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.890  -0.224   4.284  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.243  -1.191   3.320  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.260  -1.162   3.431  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.809  -1.521   4.760  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.514  -2.899   5.255  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.079  -3.961   4.304  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.569  -3.735   4.172  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.026  -3.493   2.976  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.472  -3.245   2.701  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.873  -2.068   3.350  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.703  -3.063   1.230  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.758  -4.338   0.449  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.503  -4.881   0.279  1.00  0.00           O  
HETATM   21  P1  UNL     1      -4.566  -6.334  -0.594  1.00  0.00           P  
HETATM   22  O3  UNL     1      -4.147  -7.468   0.324  1.00  0.00           O  
HETATM   23  O4  UNL     1      -6.146  -6.673  -1.124  1.00  0.00           O  
HETATM   24  O5  UNL     1      -3.556  -6.234  -1.924  1.00  0.00           O  
HETATM   25  N1  UNL     1      -4.920  -2.040   0.638  1.00  0.00           N  
HETATM   26  C19 UNL     1      -5.342  -0.868   0.023  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.564  -0.599  -0.064  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.411   0.147  -0.574  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.129   1.222  -1.270  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.402   2.354  -1.878  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.325   2.143  -2.849  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.034   1.607  -2.326  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.065   1.382  -3.488  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.861   2.591  -4.306  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.280   3.800  -3.709  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.182   3.662  -3.233  1.00  0.00           C  
HETATM   37  C29 UNL     1       1.625   5.004  -2.729  1.00  0.00           C  
HETATM   38  C30 UNL     1       3.016   5.125  -2.351  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.706   4.405  -1.310  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.912   2.952  -1.288  1.00  0.00           C  
HETATM   41  C33 UNL     1       4.646   2.429  -2.527  1.00  0.00           C  
HETATM   42  C34 UNL     1       4.960   0.984  -2.246  1.00  0.00           C  
HETATM   43  C35 UNL     1       5.607   0.246  -3.369  1.00  0.00           C  
HETATM   44  C36 UNL     1       4.668   0.086  -4.558  1.00  0.00           C  
HETATM   45  C37 UNL     1       3.440  -0.700  -4.067  1.00  0.00           C  
HETATM   46  C38 UNL     1       3.830  -2.048  -3.573  1.00  0.00           C  
HETATM   47  C39 UNL     1       2.619  -2.752  -2.971  1.00  0.00           C  
HETATM   48  C40 UNL     1       2.992  -4.100  -2.455  1.00  0.00           C  
HETATM   49  C41 UNL     1       1.821  -4.754  -1.772  1.00  0.00           C  
HETATM   50  C42 UNL     1       1.409  -3.918  -0.576  1.00  0.00           C  
HETATM   51  C43 UNL     1       0.277  -4.525   0.208  1.00  0.00           C  
HETATM   52  C44 UNL     1      -0.960  -4.693  -0.624  1.00  0.00           C  
HETATM   53  H1  UNL     1       1.573   6.263   3.777  1.00  0.00           H  
HETATM   54  H2  UNL     1       0.915   5.912   2.091  1.00  0.00           H  
HETATM   55  H3  UNL     1      -0.181   5.854   3.490  1.00  0.00           H  
HETATM   56  H4  UNL     1       0.591   3.581   2.691  1.00  0.00           H  
HETATM   57  H5  UNL     1       0.870   3.981   4.449  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.906   4.318   2.161  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.202   4.642   3.875  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.158   2.505   3.265  1.00  0.00           H  
HETATM   61  H9  UNL     1       2.651   1.867   2.609  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.419   2.684   5.472  1.00  0.00           H  
HETATM   63  H11 UNL     1       1.718   2.304   5.156  1.00  0.00           H  
HETATM   64  H12 UNL     1       4.205   0.571   4.792  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.995   0.408   6.091  1.00  0.00           H  
HETATM   66  H14 UNL     1       2.691  -1.326   4.373  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.689  -0.124   3.060  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.464   0.772   4.104  1.00  0.00           H  
HETATM   69  H17 UNL     1       0.589  -0.516   5.322  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.466  -0.788   2.286  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.677  -2.186   3.406  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.568  -0.104   3.221  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.747  -1.746   2.609  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.406  -0.806   5.518  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.908  -1.326   4.728  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.442  -3.097   5.333  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.034  -3.037   6.222  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.570  -4.003   3.344  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.949  -4.924   4.824  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.158  -3.785   5.048  1.00  0.00           H  
HETATM   81  H29 UNL     1      -3.344  -3.472   2.140  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.055  -4.075   3.077  1.00  0.00           H  
HETATM   83  H31 UNL     1      -5.300  -1.808   4.088  1.00  0.00           H  
HETATM   84  H32 UNL     1      -6.788  -2.665   1.168  1.00  0.00           H  
HETATM   85  H33 UNL     1      -6.349  -5.120   1.021  1.00  0.00           H  
HETATM   86  H34 UNL     1      -6.219  -4.197  -0.557  1.00  0.00           H  
HETATM   87  H35 UNL     1      -6.329  -6.254  -2.008  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.283  -5.344  -2.191  1.00  0.00           H  
HETATM   89  H37 UNL     1      -3.859  -2.189   0.665  1.00  0.00           H  
HETATM   90  H38 UNL     1      -3.842  -0.458  -1.359  1.00  0.00           H  
HETATM   91  H39 UNL     1      -3.682   0.423   0.190  1.00  0.00           H  
HETATM   92  H40 UNL     1      -5.777   1.713  -0.444  1.00  0.00           H  
HETATM   93  H41 UNL     1      -5.948   0.832  -1.944  1.00  0.00           H  
HETATM   94  H42 UNL     1      -5.190   3.016  -2.405  1.00  0.00           H  
HETATM   95  H43 UNL     1      -4.032   3.036  -1.045  1.00  0.00           H  
HETATM   96  H44 UNL     1      -3.660   1.604  -3.779  1.00  0.00           H  
HETATM   97  H45 UNL     1      -3.058   3.174  -3.271  1.00  0.00           H  
HETATM   98  H46 UNL     1      -2.032   0.705  -1.746  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.574   2.423  -1.704  1.00  0.00           H  
HETATM  100  H48 UNL     1      -0.098   1.127  -2.993  1.00  0.00           H  
HETATM  101  H49 UNL     1      -1.364   0.505  -4.067  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.178   2.277  -5.178  1.00  0.00           H  
HETATM  103  H51 UNL     1      -1.806   2.862  -4.894  1.00  0.00           H  
HETATM  104  H52 UNL     1      -0.332   4.654  -4.435  1.00  0.00           H  
HETATM  105  H53 UNL     1      -0.892   4.092  -2.804  1.00  0.00           H  
HETATM  106  H54 UNL     1       1.764   3.309  -4.099  1.00  0.00           H  
HETATM  107  H55 UNL     1       1.129   2.965  -2.385  1.00  0.00           H  
HETATM  108  H56 UNL     1       1.344   5.727  -3.582  1.00  0.00           H  
HETATM  109  H57 UNL     1       0.900   5.374  -1.924  1.00  0.00           H  
HETATM  110  H58 UNL     1       3.155   6.260  -2.078  1.00  0.00           H  
HETATM  111  H59 UNL     1       3.688   5.122  -3.318  1.00  0.00           H  
HETATM  112  H60 UNL     1       4.742   4.883  -1.199  1.00  0.00           H  
HETATM  113  H61 UNL     1       3.242   4.758  -0.306  1.00  0.00           H  
HETATM  114  H62 UNL     1       3.046   2.304  -1.170  1.00  0.00           H  
HETATM  115  H63 UNL     1       4.610   2.714  -0.441  1.00  0.00           H  
HETATM  116  H64 UNL     1       5.577   3.020  -2.615  1.00  0.00           H  
HETATM  117  H65 UNL     1       4.051   2.591  -3.441  1.00  0.00           H  
HETATM  118  H66 UNL     1       5.742   1.016  -1.421  1.00  0.00           H  
HETATM  119  H67 UNL     1       4.110   0.453  -1.768  1.00  0.00           H  
HETATM  120  H68 UNL     1       6.440   0.894  -3.736  1.00  0.00           H  
HETATM  121  H69 UNL     1       5.985  -0.703  -3.056  1.00  0.00           H  
HETATM  122  H70 UNL     1       5.201  -0.496  -5.318  1.00  0.00           H  
HETATM  123  H71 UNL     1       4.317   1.017  -4.980  1.00  0.00           H  
HETATM  124  H72 UNL     1       2.939  -0.068  -3.319  1.00  0.00           H  
HETATM  125  H73 UNL     1       2.743  -0.756  -4.949  1.00  0.00           H  
HETATM  126  H74 UNL     1       4.086  -2.668  -4.483  1.00  0.00           H  
HETATM  127  H75 UNL     1       4.696  -2.118  -2.924  1.00  0.00           H  
HETATM  128  H76 UNL     1       1.902  -2.904  -3.819  1.00  0.00           H  
HETATM  129  H77 UNL     1       2.213  -2.076  -2.223  1.00  0.00           H  
HETATM  130  H78 UNL     1       3.826  -4.052  -1.722  1.00  0.00           H  
HETATM  131  H79 UNL     1       3.261  -4.765  -3.315  1.00  0.00           H  
HETATM  132  H80 UNL     1       1.964  -5.806  -1.520  1.00  0.00           H  
HETATM  133  H81 UNL     1       0.951  -4.688  -2.492  1.00  0.00           H  
HETATM  134  H82 UNL     1       1.095  -2.890  -0.847  1.00  0.00           H  
HETATM  135  H83 UNL     1       2.258  -3.784   0.131  1.00  0.00           H  
HETATM  136  H84 UNL     1       0.105  -3.824   1.078  1.00  0.00           H  
HETATM  137  H85 UNL     1       0.656  -5.498   0.605  1.00  0.00           H  
HETATM  138  H86 UNL     1      -1.196  -3.742  -1.120  1.00  0.00           H  
HETATM  139  H87 UNL     1      -0.731  -5.482  -1.383  1.00  0.00           H  
HETATM  140  H88 UNL     1      -1.776  -5.069   0.036  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   15   80
CONECT   15   16   81
CONECT   16   17   18   82
CONECT   17   83
CONECT   18   19   25   84
CONECT   19   20   85   86
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   87
CONECT   24   88
CONECT   25   26   89
CONECT   26   27   27   28
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49   50  132  133
CONECT   50   51  134  135
CONECT   51   52  136  137
CONECT   52  138  139  140
END
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SMILES for HMDB0010706 (CerP(d18:1/26:0))

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC
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INCHI for HMDB0010706 (CerP(d18:1/26:0))

InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(Hexacosanoyl)sphing-4-enine 1-phosphateChEBI
N-(Hexacosanoyl)sphing-4-enine 1-phosphoric acidGenerator
Ceramide phosphateMetBuilder
N-(Hexacosanoyl)-1-phosphate-sphing-4-enineMetBuilder
Ceramide phosphate(D18:1/26:0)MetBuilder
N-(Hexacosanoyl)-1-phosphate-sphingosineMetBuilder
N-(Hexacosanoyl)-1-phosphate-D-erythro-sphingosineMetBuilder
N-(Hexacosanoyl)-1-phosphate-4-sphingenineMetBuilder
N-(Hexacosanoyl)-1-phosphate-D-sphingosineMetBuilder
N-(Hexacosanoyl)-1-phosphate-sphingenineMetBuilder
N-(Hexacosanoyl)-1-phosphate-erythro-4-sphingenineMetBuilder
N-(Hexacosanoyl)-sphing-4-enine-1-phosphateHMDB
[(e,2S,3R)-3-Hydroxy-2-(tetracosanoylamino)icos-4-enyl] dihydrogen phosphateHMDB
CerP(D18:1/26:0)ChEBI
N-Hexacosanoylsphingosine 1-phosphoric acidGenerator, HMDB
Chemical FormulaC44H88NO6P
Average Molecular Weight758.1464
Monoisotopic Molecular Weight757.634926065
IUPAC Name{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid
Traditional Name[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1
InChI KeyAPJQQWPKXQLDRV-GVOPMEMSSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.6e-05 g/LALOGPS
logP9.76ALOGPS
logP15.03ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)0.00068ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.09 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity222.66 m³·mol⁻¹ChemAxon
Polarizability99.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+296.04831661259
DarkChem[M-H]-287.02931661259
DeepCCS[M+H]+283.64330932474
DeepCCS[M-H]-281.63530932474
DeepCCS[M-2H]-315.52830932474
DeepCCS[M+Na]+290.65330932474
AllCCS[M+H]+295.132859911
AllCCS[M+H-H2O]+294.832859911
AllCCS[M+NH4]+295.232859911
AllCCS[M+Na]+295.332859911
AllCCS[M-H]-278.632859911
AllCCS[M+Na-2H]-283.032859911
AllCCS[M+HCOO]-288.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CerP(d18:1/26:0)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC4862.1Standard polar33892256
CerP(d18:1/26:0)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC4499.8Standard non polar33892256
CerP(d18:1/26:0)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC5839.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CerP(d18:1/26:0) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 10V, Negative-QTOFsplash10-0a4i-2000000900-929e3da9779203eea82e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 20V, Negative-QTOFsplash10-0a6r-9000000700-8682cde3b45739eaf2912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 10V, Positive-QTOFsplash10-0bt9-0000019700-7ad63bc356233afb33e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 20V, Positive-QTOFsplash10-01ox-1100009200-7c587bf8366b909d8fa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CerP(d18:1/26:0) 40V, Positive-QTOFsplash10-014i-9772000000-8da6abf2814366cb95362021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027856
KNApSAcK IDNot Available
Chemspider ID24765760
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480651
PDB IDNot Available
ChEBI ID73135
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.