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]octadecanimidic acid (NP0199201)

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Record Information

Version

2.0

Created at

2022-09-04 17:48:00 UTC

Updated at

2022-09-04 17:48:00 UTC

NP-MRD ID

NP0199201

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]octadecanimidic acid

Description

Pi-cer(t18:0/18:0) 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(t18:0/18:0) 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]octadecanimidic acid is found in Gracilaria gracilis. Based on a literature review very few articles have been published on Pi-cer(t18:0/18:0).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219482D          

 56 56  0  0  1  0            999 V2000
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 21 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

140140  0  0  0  0  0  0  0  0999 V2000
   -1.7064    5.1990   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    4.5429   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    4.5259   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    3.8928    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    4.6211   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    4.0714    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    4.1145    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459    3.6363    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    3.6985    3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.8058    4.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    1.3613    3.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.4188    4.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.5432    4.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1337    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.2427    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.1739    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.6044    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -2.0916   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -3.2799   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -1.5638   -1.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.7952   -2.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025   -1.5362   -3.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -2.2008   -2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -3.0651   -3.7404 P   0  0  1  0  0  5  0  0  0  0  0  0
    5.6998   -2.1380   -4.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -3.4696   -2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -4.3677   -4.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -5.5799   -3.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5272   -6.4570   -3.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3149   -6.5818   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -7.8716   -4.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4305   -8.4458   -4.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -7.9767   -5.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2082   -9.0640   -5.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242   -6.7648   -5.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416   -5.8040   -6.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -6.2746   -4.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7912   -5.3412   -5.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3413   -3.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1277    1.3059   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.0298   -4.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0418    1.1601   -4.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.5700   -3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.3272   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -0.3736   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.5204   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -0.1599   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346    0.6692    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.9006    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    1.7331    3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    1.0846    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1007    1.9008    4.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615    3.2996    4.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422    4.0595    5.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887    5.4476    4.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4248    5.4986    3.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    4.4240   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    5.8959   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    5.7395   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.5062   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    5.1127   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    3.9554    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    5.5408    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.8313    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.9328    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    4.6089   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    5.6890    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    3.0009   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    4.6461   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    5.1492    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    3.4341    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    2.6376    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    4.3297    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.5147    3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    4.7614    3.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    3.0479    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.9707    5.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.1819    4.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.1907    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5951    5.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -0.6191    4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.5422    4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.1970    4.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.8726    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.8398    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.3543    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.3143    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.0376    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.4424    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.1979    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.8830    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -3.5323   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.2298   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -0.8163   -4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -2.2853   -4.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -2.7534   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -5.3358   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -6.0780   -4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -5.7456   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -8.4743   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -7.9697   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -8.2512   -6.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -8.7913   -5.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54135  1  0
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 56138  1  0
 56139  1  0
 56140  1  0
M  END


  Mrv1652309042219482D          

 56 56  0  0  1  0            999 V2000
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    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 21 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(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/C42H84NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(45)43-33(32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51)36(46)34(44)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36-42,44,46-51H,3-32H2,1-2H3,(H,43,45)(H,52,53)/t33-,34+,36-,37-,38-,39+,40+,41+,42-/m0/s1

> <INCHI_KEY>
AIHGLHCMQQPRQQ-TVZOHRITSA-N

> <FORMULA>
C42H84NO12P

> <MOLECULAR_WEIGHT>
826.103

> <EXACT_MASS>
825.573114147

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.65840550132289

> <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]octadecanimidic acid

> <JCHEM_LOGP>
7.68790496140792

> <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>
218.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <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]octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       2.667  -7.700   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       3.437  -9.034   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.897  -6.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   56  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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   21   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   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   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

View in JSmol

Synonyms

Value	Source
Ceramide phosphoinositol	MetBuilder
N-(Octadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-sphinganine	MetBuilder
Ceramide phosphoinositol(t18:0/18:0)	MetBuilder
N-(Octadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-dihydrosphingosine	MetBuilder
N-(Octadecanoyl)-1-phospho-(1'-myo-inositol)-4R-hydroxy-D-erythro-sphinganine	MetBuilder

Chemical Formula

C₄₂H₈₄NO₁₂P

Average Mass

826.1030 Da

Monoisotopic Mass

825.57311 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]octadecanimidic 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]octadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(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/C42H84NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(45)43-33(32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51)36(46)34(44)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36-42,44,46-51H,3-32H2,1-2H3,(H,43,45)(H,52,53)/t33-,34+,36-,37-,38-,39+,40+,41+,42-/m0/s1

InChI Key

AIHGLHCMQQPRQQ-TVZOHRITSA-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	7.69	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	37	ChemAxon
Refractivity	218.77 m³·mol⁻¹	ChemAxon
Polarizability	97.66 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

113381653

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]octadecanimidic acid (NP0199201)

MOL for NP0199201 (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]octadecanimidic acid)

3D MOL for NP0199201 (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]octadecanimidic acid)

3D SDF for NP0199201 (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]octadecanimidic acid)

3D-SDF for NP0199201 (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]octadecanimidic acid)

PDB for NP0199201 (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]octadecanimidic acid)

3D PDB for NP0199201 (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]octadecanimidic acid)

SMILES for NP0199201 (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]octadecanimidic acid)

INCHI for NP0199201 (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]octadecanimidic acid)

Structure for NP0199201 (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]octadecanimidic acid)

3D Structure for NP0199201 (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]octadecanimidic acid)