NP-MRD: Showing NP-Card for n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid (NP0312574)

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Record Information

Version

2.0

Created at

2022-09-11 09:28:20 UTC

Updated at

2022-09-11 09:28:21 UTC

NP-MRD ID

NP0312574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid

Description

Pi-cer(t18:0/16:0) 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. Thus, pi-cer(t18:0/16:0) Is considered to be a phosphosphingolipid. n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid is found in Gracilaria gracilis. Based on a literature review very few articles have been published on Pi-cer(t18:0/16:0).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211282D          

 54 54  0  0  1  0            999 V2000
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  4  0  0  0
 16 18  2  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   -0.8368   -6.5221   -5.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -5.2090   -5.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -5.0360   -4.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -3.7047   -5.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.5517   -4.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -2.5134   -3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -2.3545   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -2.3356   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.2032   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2138    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -0.1170    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.2127    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.3594    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    2.2922    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    3.4570    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    3.4985    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    4.6196    1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    2.5549    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    2.5294   -0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1856    3.7613   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    3.9506   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    5.3124   -3.2494 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.6639    6.1686   -2.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    4.7911   -4.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    6.2404   -3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    5.5143   -4.4192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1735    5.4604   -3.7363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976    4.4373   -2.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    5.2250   -4.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1367    5.2185   -3.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    6.3073   -5.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6629    5.7687   -6.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    6.9296   -6.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4153    8.1553   -5.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    6.0203   -5.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5825    6.7778   -6.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    2.0781    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0952    2.3193   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    0.6154    0.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7073   -0.1716   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.0876    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    0.2978    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.4235    3.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -0.2206    3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.9556    5.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.8156    5.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -1.6053    6.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -1.5904    7.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -2.1605    6.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -2.0986    7.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -2.6616    6.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558   -2.6534    6.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8953   -3.2324    5.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144   -4.6362    5.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -6.7245   -3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -6.4045   -5.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -7.3642   -5.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -5.1971   -6.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -4.4045   -5.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -5.8310   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -5.1857   -3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -3.6614   -6.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -3.6187   -4.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -2.4871   -5.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.6125   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.5934   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.3717   -2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.3723   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -3.1168   -3.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -3.3005   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.1997   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.3614   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -0.2738   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -2.2269    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -1.1078    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.1365    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.2856    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    1.3607    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.3189   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.2965    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    2.3052    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.3651    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    2.3463   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    4.4271    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    3.3882    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    4.6910    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.7116   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    4.6651   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290    3.6839   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    5.4597   -5.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    4.4474   -4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    6.4564   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    3.6434   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    4.2088   -5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.4808   -4.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    7.0847   -5.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    5.5464   -6.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    7.1051   -7.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    8.8519   -6.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    5.1893   -6.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    7.2533   -6.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.7210    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395    2.9066   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534    0.4030    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54132  1  0
 54133  1  0
 54134  1  0
M  END


  Mrv1652309112211282D          

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   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
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 41 42  1  0  0  0  0
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 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(43)41-31(30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49)34(44)32(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-40,42,44-49H,3-30H2,1-2H3,(H,41,43)(H,50,51)/t31-,32+,34-,35-,36-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
JMFVHCDWSIWIQH-SKKLWFJZSA-N

> <FORMULA>
C40H80NO12P

> <MOLECULAR_WEIGHT>
798.049

> <EXACT_MASS>
797.541814018

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.34560318778956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid

> <JCHEM_LOGP>
6.79876763140792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.769342206433481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7005145065488492

> <JCHEM_PKA_STRONGEST_BASIC>
2.7131256943021205

> <JCHEM_POLAR_SURFACE_AREA>
229.95999999999995

> <JCHEM_REFRACTIVITY>
209.5652

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-3,4-dihydroxy-1-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       2.667  -7.700   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       3.437  -9.034   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.897  -6.366   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+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                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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  108    0
END

View in JSmol

Synonyms

Value	Source
Ceramide phosphoinositol	MetBuilder
N-(Hexadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-sphinganine	MetBuilder
Ceramide phosphoinositol(t18:0/16:0)	MetBuilder
N-(Hexadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-dihydrosphingosine	MetBuilder
N-(Hexadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-D-erythro-sphinganine	MetBuilder

Chemical Formula

C₄₀H₈₀NO₁₂P

Average Mass

798.0490 Da

Monoisotopic Mass

797.54181 Da

IUPAC Name

N-[(2S,3S,4R)-3,4-dihydroxy-1-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid

Traditional Name

N-[(2S,3S,4R)-3,4-dihydroxy-1-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(43)41-31(30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49)34(44)32(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-40,42,44-49H,3-30H2,1-2H3,(H,41,43)(H,50,51)/t31-,32+,34-,35-,36-,37+,38+,39+,40-/m0/s1

InChI Key

JMFVHCDWSIWIQH-SKKLWFJZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Gracilaria gracilis	LOTUS Database	35616633

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
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Cyclitol or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Cyclic alcohol
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.8	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	229.96 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	209.57 m³·mol⁻¹	ChemAxon
Polarizability	93.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113381652

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

LOTUS database [Link]

Showing NP-Card for n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid (NP0312574)

MOL for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

3D MOL for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

3D SDF for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

3D-SDF for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

PDB for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

3D PDB for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

SMILES for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

INCHI for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

Structure for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)

3D Structure for NP0312574 (n-[(2s,3s,4r)-3,4-dihydroxy-1-{[hydroxy([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}octadecan-2-yl]hexadecanimidic acid)