NP-MRD: Showing NP-Card for CerP(d18:1/24:1(15Z)) (NP0091101)

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Record Information

Version

2.0

Created at

2022-05-11 18:30:45 UTC

Updated at

2022-05-11 18:30:45 UTC

NP-MRD ID

NP0091101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CerP(d18:1/24:1(15Z))

Description

CerP(d18:1/24:1(15Z)), also known as N-15Z-tetracosenoyl-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(d18:1/24:1(15Z)) is a colorless solid that consists of an unsaturated 18-carbon sphingoid base with an attached unsaturated 15Z-tetracosenoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251205512D          

 52 51  0  0  1  0            999 V2000
    4.2419    5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    5.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    6.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    5.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240    5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    4.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6612    1.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8358    0.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722    1.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0977    2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    2.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    3.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629    4.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0578    1.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6688    2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0654    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8510    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4620    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2476    2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8586    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6441    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2551    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0407    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6517    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4373    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0483    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8339    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4449    4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2305    3.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8415    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6271    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8016    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5872    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7618    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5474    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7219    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5075    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0502    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8832    2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 18 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 51  1  1  0  0  0
 18 52  1  1  0  0  0
M  END

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   17.9478   -1.2953    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2154   -1.6418   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4464   -0.4496   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449   -0.9057   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9947    0.2775   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8972    0.7891   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805   -0.1827   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    0.4122   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3854    1.7354   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792    2.3105   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    2.0031   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858    0.7368   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.3719    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -0.9420    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -0.7563    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    0.2789    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.4306    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.4282    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.9343    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.3705    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.2037    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6627    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0246    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.0964    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.1743    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.0168    1.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.0612    1.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6552    0.4491    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    1.7118    0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    2.1690   -1.3290 P   0  0  1  0  0  5  0  0  0  0  0  0
   -7.1792    2.7366   -1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    3.3719   -2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    0.7747   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -1.0933    2.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2581   -2.2975    2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385   -1.1249    2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -1.6660    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812   -2.3559    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942   -1.8664   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453   -2.2702   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2973   -1.8203   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8440   -0.5177   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2219    0.7795   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1104    1.1461   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5511    1.0286   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4462    1.9400   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8810    1.9906   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7451    0.8295   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4226   -0.4398    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3295   -0.2943    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9360   -2.2217    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3580   -0.4737    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9501   -0.9501    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5115   -2.4801   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9373   -1.9028   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6530   -0.1288   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    0.4166   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4909   -1.2230   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0945   -1.7369   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5891    0.0074   -3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7063    1.1356   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615    1.6528   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274    1.2161   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -0.3184   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0494   -1.1701   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683    0.3798    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -0.3128   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2895    2.4681   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472    3.4430   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.2855   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    2.8317   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939   -0.1542   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.7136   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    1.2060    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    0.2353    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.2770    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175   -1.6806   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.6674   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -1.7326    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -0.0147    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.2640    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.5853    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    0.8201   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.7581    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    2.3496    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    1.6461    3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.7234    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.6290    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.1874    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.2399    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.2619    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.2239    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.6441    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.5848    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    1.7434    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -1.2433    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    1.0087    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.2495   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7538    0.5408    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    3.5991   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.5094   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -1.1009    3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -2.6132    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02251205512D          

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M  END
> <DATABASE_ID>
NP0091101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(COP(O)(O)=O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/t40-,41+/m0/s1

> <INCHI_KEY>
RURFWJXZZZCIOZ-WVILEFPPSA-N

> <FORMULA>
C42H82NO6P

> <MOLECULAR_WEIGHT>
728.0773

> <EXACT_MASS>
727.587975873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.59202160966436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
13.774592555482043

> <ALOGPS_LOGS>
-7.15

> <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>
0.0006800844954952812

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
214.57319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       7.918   9.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.592  10.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.733  11.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.199  11.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.525   9.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.991   9.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.317   7.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.784   7.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.110   6.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.576   5.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.902   4.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.368   3.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.509   4.599   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.975   4.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.301   2.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.768   2.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.093   0.648   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.908   3.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.582   4.693   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.116   5.163   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      20.790   6.668   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      22.295   6.994   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.285   6.343   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.464   8.174   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      24.375   2.717   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      25.515   3.752   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.189   5.257   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.982   3.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.122   4.317   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.589   3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.729   4.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.196   4.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.336   5.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.802   4.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.943   6.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.409   5.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.550   6.574   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.016   6.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.157   7.139   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.623   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.764   7.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.230   7.233   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.371   8.268   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.837   7.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.163   6.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.629   5.822   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.955   4.317   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.422   3.846   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.748   2.341   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.214   1.871   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      20.627   1.118   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      24.049   4.222   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   51                                             
CONECT   17   16                                                            
CONECT   18   16   19   25   52                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   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                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
Ceramide phosphate	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-sphing-4-enine	MetBuilder
Ceramide phosphate(D18:1/24:1(15Z))	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-sphingosine	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-D-erythro-sphingosine	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-4-sphingenine	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-D-sphingosine	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-sphingenine	MetBuilder
N-(15Z-Tetracosenoyl)-1-phosphate-erythro-4-sphingenine	MetBuilder

Chemical Formula

C₄₂H₈₂NO₆P

Average Mass

728.0773 Da

Monoisotopic Mass

727.58798 Da

IUPAC Name

{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}phosphonic acid

Traditional Name

[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(COP(O)(O)=O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/t40-,41+/m0/s1

InChI Key

RURFWJXZZZCIOZ-WVILEFPPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	9.65	ALOGPS
logP	13.77	ChemAxon
logS	-7.2	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	39	ChemAxon
Refractivity	214.57 m³·mol⁻¹	ChemAxon
Polarizability	93.59 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027855

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CerP(d18:1/24:1(15Z)) (NP0091101)

MOL for NP0091101 (CerP(d18:1/24:1(15Z)))

3D MOL for NP0091101 (CerP(d18:1/24:1(15Z)))

3D SDF for NP0091101 (CerP(d18:1/24:1(15Z)))

3D-SDF for NP0091101 (CerP(d18:1/24:1(15Z)))

PDB for NP0091101 (CerP(d18:1/24:1(15Z)))

3D PDB for NP0091101 (CerP(d18:1/24:1(15Z)))

SMILES for NP0091101 (CerP(d18:1/24:1(15Z)))

INCHI for NP0091101 (CerP(d18:1/24:1(15Z)))

Structure for NP0091101 (CerP(d18:1/24:1(15Z)))

3D Structure for NP0091101 (CerP(d18:1/24:1(15Z)))