NP-MRD: Showing NP-Card for SM(d18:0/20:2(11Z,14Z)) (NP0092234)

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Record Information

Version

2.0

Created at

2022-05-11 19:01:00 UTC

Updated at

2022-05-11 19:01:00 UTC

NP-MRD ID

NP0092234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SM(d18:0/20:2(11Z,14Z))

Description

SM(d18:0/20:2(11Z,14Z)), also known as C20:2 Sphingomyelin, 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. However, there is some evidence that there may also be a SM(d18:0/20:2(11Z,14Z)) pool in the inner leaflet of the membrane. SM(d18:0/20:2(11Z,14Z)) (d18:0/20:2(11Z,14Z)) or SM(d18:0/20:2(11Z,14Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. SM(d18:0/20:2(11Z,14Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, SM(d18:0/20:2(11Z,14Z)) has been detected, but not quantified in, several different foods, such as cow milks, cow milks, cow milks, and cow milks. This could make SM(D18:0/20:2(11Z,14Z)) a potential biomarker for the consumption of these foods. It usually consists of phosphorylcholine and ceramide. In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. SM(d18:0/20:2(11Z,14Z)) can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of SM(d18:0/20:2(11Z,14Z)) in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302132020522D          

 52 51  0  0  1  0            999 V2000
    6.2447   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0979   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2616   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3909   -3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3889   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1066   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5354   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2467   -3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9685   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2508   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3932   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6756   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9643   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6689   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6797   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9708   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2287   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5395   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1042   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3821   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5255   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2399   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  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  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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 24  1  0  0  0  0
 51 52  2  0  0  0  0
M  CHG  2  25   1  27  -1
M  END

     RDKit          3D

135134  0  0  0  0  0  0  0  0999 V2000
    4.3014   -2.3908   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.2221   -4.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.8471   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.7988   -5.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    0.5596   -6.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6102   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    2.5950   -5.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    2.8046   -4.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.7853   -2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    3.7624   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    5.0652   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    5.3909   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    5.3286   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    5.6857    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    5.5261    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    5.8776    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    5.6290    4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    4.1484    4.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    3.2849    4.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    1.8624    4.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.5847    3.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.7792    4.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -0.6041    4.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4501   -1.1015    5.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.2772    6.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.7565    7.5690 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.1478   -0.6820    8.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.3574    7.5196 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2758    0.1920    8.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -0.6028    8.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    0.1330    8.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    1.2321    8.1036 N   0  0  2  0  0  4  0  0  0  0  0  0
    3.8735    2.0645    9.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    2.1189    7.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.9087    7.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -1.3877    3.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9803   -1.4132    4.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -2.6846    2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.9137    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -4.1903    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -3.8008   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -4.9643   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -4.7864   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.8024   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -2.3607   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.3824   -3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.3260   -4.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -2.4518   -5.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -2.8319   -6.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -3.9803   -7.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -3.6365   -8.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -4.7975   -9.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -1.9240   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -1.9530   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.4739   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -2.3883   -4.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -2.9688   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -0.0587   -4.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.7586   -3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -1.6072   -6.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.9336   -6.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.6096   -5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.4797   -7.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.5268   -6.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    3.3235   -4.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    3.7847   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0735   -4.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    1.8070   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.5436   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    5.8987   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    5.1039   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    6.3792   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    4.6442   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    6.0341    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    4.2742   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    4.9715    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    6.6948    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    6.2620    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    4.4881    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    6.9978    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    5.4282    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    5.9254    4.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    6.2061    4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    4.0283    5.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    3.8117    3.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    3.5540    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    3.4358    4.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.9335    4.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.5705    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.8861    6.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -2.1645    5.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -1.1712    7.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.3727    9.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.5746    9.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.5142    9.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    2.8431    8.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    2.5425    9.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.4541    9.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    2.3523    8.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    3.0791    7.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.6222    6.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    0.6163    7.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.8663    6.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.2153    6.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -0.6836    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8140   -4.9704    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4784   -5.4442   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2619   -1.4517   -4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35104  1  0
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 17 82  1  0
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 16 80  1  0
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 15 78  1  0
 15 79  1  0
 14 76  1  0
 14 77  1  0
 13 74  1  0
 13 75  1  0
 12 72  1  0
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 11 70  1  0
 11 71  1  0
 10 69  1  0
  9 68  1  0
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  7 65  1  0
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  5 62  1  0
  5 63  1  0
  4 60  1  0
  4 61  1  0
  3 58  1  0
  3 59  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  CHG  2  28  -1  32   1
M  END


  Mrv1652302132020522D          

 52 51  0  0  1  0            999 V2000
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   21.2508   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3932   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6756   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9643   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6689   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6797   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9708   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.5395   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1042   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5228   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6662   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5241   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3821   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5255   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2399   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  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  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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 24  1  0  0  0  0
 51 52  2  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
NP0092234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1

> <INCHI_KEY>
YVTVVJRJLRHYSJ-XJRFMCMQSA-N

> <FORMULA>
C43H83N2O6P

> <MOLECULAR_WEIGHT>
755.1027

> <EXACT_MASS>
754.59887491

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
93.98964888606538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
8.030489087528254

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0502041460417333

> <JCHEM_POLAR_SURFACE_AREA>
107.91999999999999

> <JCHEM_REFRACTIVITY>
234.57910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-20         0                                  
HETATM    1  C   UNK     0      11.657  -6.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.116  -4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.555  -7.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.663  -6.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.996  -5.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.324  -6.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.664  -5.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.991  -6.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.331  -5.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.658  -6.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.998  -5.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.325  -6.331   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.665  -5.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.993  -6.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.332  -5.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.660  -6.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.999  -5.614   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.327  -6.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.008  -4.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.668  -5.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.334  -5.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.994  -6.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.667  -5.635   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      32.982  -7.954   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      42.335  -5.718   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0      31.679  -4.095   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.241  -4.336   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      37.760  -7.015   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      38.340  -4.916   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.661  -6.435   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      37.001  -5.676   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0       6.308  -7.954   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.642  -8.724   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.975  -7.954   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.309  -8.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.643  -7.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.977  -8.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.310  -8.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.644  -7.954   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.978  -8.724   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.311  -8.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.645  -7.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.979  -8.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.312  -7.954   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.646  -8.724   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.980  -7.954   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.313  -8.724   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.647  -7.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.981  -8.724   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.314  -7.954   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.648  -8.724   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      31.648 -10.264   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    1    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   23                                                       
CONECT   19   20   25                                                       
CONECT   20   19   29                                                       
CONECT   21   22   30                                                       
CONECT   22   21   23   24                                                  
CONECT   23   18   22   26                                                  
CONECT   24   22   51                                                       
CONECT   25    2    3    4   19                                             
CONECT   26   23                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   20   31                                                       
CONECT   30   21   31                                                       
CONECT   31   27   28   29   30                                             
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   24   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
C20:2 Sphingomyelin	HMDB
N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine	HMDB
Sphingomyelin	MetBuilder
N-(11Z,14Z-Eicosadienoyl)-1-phosphocholine-sphinganine	MetBuilder
Sphingomyelin(D18:0/20:2(11Z,14Z))	MetBuilder
N-(11Z,14Z-Eicosadienoyl)-1-phosphocholine-dihydrosphingosine	MetBuilder
N-(11Z,14Z-Eicosadienoyl)-1-phosphocholine-D-erythro-sphinganine	MetBuilder

Chemical Formula

C₄₃H₈₃N₂O₆P

Average Mass

755.1027 Da

Monoisotopic Mass

754.59887 Da

IUPAC Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1

InChI Key

YVTVVJRJLRHYSJ-XJRFMCMQSA-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
Phosphocholine
Phosphoethanolamine
Dialkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic zwitterion
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organic salt
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	5.69	ALOGPS
logP	8.03	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.92 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	234.58 m³·mol⁻¹	ChemAxon
Polarizability	93.99 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

HMDB0013465

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029465

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00550

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481783

PDB ID

Not Available

ChEBI ID

90009

Good Scents ID

Not Available

References

General References

Showing NP-Card for SM(d18:0/20:2(11Z,14Z)) (NP0092234)

MOL for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

3D MOL for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

3D SDF for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

3D-SDF for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

PDB for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

3D PDB for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

SMILES for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

INCHI for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

Structure for NP0092234 (SM(d18:0/20:2(11Z,14Z)))

3D Structure for NP0092234 (SM(d18:0/20:2(11Z,14Z)))