NP-MRD: Showing NP-Card for SM(d18:0/23:0) (NP0091907)

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Record Information

Version

2.0

Created at

2022-05-11 18:51:41 UTC

Updated at

2022-05-11 18:51:41 UTC

NP-MRD ID

NP0091907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SM(d18:0/23:0)

Description

SM(d18:0/23:0), Also known as 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. SM(d18:0/23:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). SM(d18:0/23:0) was first documented in 1994 (PMID: 8106344). A N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl (PMID: 9034165).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203382D          

 55 54  0  0  1  0            999 V2000
    6.4376   -4.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2589   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4599   -4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5813   -4.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8663   -4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384   -5.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4604   -6.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8891   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7234   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4302   -4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1521   -4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958   -5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5807   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2876   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178   -5.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245   -5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7161   -4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7465   -5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4381   -4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4532   -5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1375   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4307   -4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5736   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8668   -4.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1449   -4.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1748   -5.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8816   -5.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   -4.1483    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.1297   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -6.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5765   -3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275   -4.9070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7088   -3.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2952   -4.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0020   -4.2002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -6.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -6.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -6.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -5.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -6.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -5.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -6.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  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 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 41  1  0  0  0  0
 32 31  1  6  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  1  0  0  0
 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44  6  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2  36   1  40  -1
M  END

     RDKit          3D

150149  0  0  0  0  0  0  0  0999 V2000
   -3.8838   -8.0846    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -6.9905    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -6.4101    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -5.7971    4.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -5.2134    5.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -4.0475    4.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -2.7494    4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -2.4703    3.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -2.7524    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -2.3816    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -0.8724    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.3847    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    1.0594    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    1.8072    1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.8227    3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    2.2813    2.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.2182    4.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.5623    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.6464    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.0513    3.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.1836    2.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    1.2143    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    2.5561    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4119    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    2.9852   -0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    4.3362   -0.8633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6039    4.1404   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.4339   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    3.1843   -2.4965 P   0  0  1  0  0  5  0  0  0  0  0  0
    5.2106    3.1917   -3.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    4.3921   -2.3369 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5650    1.6786   -2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    1.5353   -3.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671    0.2183   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002   -0.0092   -1.6126 N   0  0  1  0  0  4  0  0  0  0  0  0
    8.5857   -1.3675   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    0.0812   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    0.8869   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    5.1455   -1.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7654    6.4429   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    4.9103   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    5.8151   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    5.6597   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    4.4862   -2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    3.1056   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    2.1101   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    0.6940   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.3353   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -1.1237   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -1.7376   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.2121   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -4.0398   -3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -3.5926   -2.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -4.4944   -2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -4.0330   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -8.2703    3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -9.0335    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -7.8898    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -6.1741    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -7.4121    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -7.3047    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -5.7328    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -6.5846    4.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -5.0400    3.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -6.0404    5.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -4.9464    6.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -3.8789    5.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -4.3623    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.4252    5.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.9786    4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -2.7870    4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.3150    3.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.1325    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.7891    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.6406    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800   -2.8863    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -0.6930    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.4110    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573   -0.9007    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -0.7071   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    1.5289    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327    1.2402    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    2.8811    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4358    2.6913    3.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.9847    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.7387    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    3.3673    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.9286    4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.2211    4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    3.6102    3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.5580    5.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    1.7613    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.6136    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.8709    4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.1299    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    1.5158    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.1540    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.4265    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9302    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.3551   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    4.9067   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.5960   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    5.1184   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    1.5491   -4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    2.3836   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -0.5998   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    0.2823   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6872    0.5513   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 53144  1  0
 53145  1  0
 54146  1  0
 54147  1  0
 55148  1  0
 55149  1  0
 55150  1  0
M  CHG  2  31  -1  35   1
M  END


  Mrv0541 02241203382D          

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 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  1  0  0  0
 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44  6  1  0  0  0  0
 45 44  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2  36   1  40  -1
M  END
> <DATABASE_ID>
NP0091907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1

> <INCHI_KEY>
CRPAVAKPGRALOU-YWPUXERESA-N

> <FORMULA>
C46H95N2O6P

> <MOLECULAR_WEIGHT>
803.2301

> <EXACT_MASS>
802.692775294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.01025851890614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
11.38197863963877

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304677696

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.871228359113159

> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409191235433

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
245.18630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      12.017  -9.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.417  -6.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.925  -9.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.018  -8.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.336  -8.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.726 -11.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.684  -9.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.045 -10.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.003  -8.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.393 -11.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.351  -8.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.712 -10.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.670  -8.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.060 -11.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.017  -8.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.336  -8.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.684  -8.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.003  -8.084   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.379 -10.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.351  -8.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.670  -8.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.727 -11.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.017  -8.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.046 -10.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.337  -7.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.393 -11.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.684  -8.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.713 -10.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.323  -6.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.004  -7.792   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.671  -7.890   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.351  -8.684   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.004  -7.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.060 -11.017   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      33.379 -10.223   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      42.671  -7.743   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      31.975  -6.399   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.088 -12.557   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      36.543  -6.521   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.131  -9.160   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      38.656  -7.046   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.018  -8.634   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      37.337  -7.840   0.000  0.00  0.00           P+0
HETATM   44  C   UNK     0      17.378 -10.519   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.059 -11.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.711 -10.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.392 -11.364   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.044 -10.618   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.725 -11.413   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.377 -10.668   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.058 -11.462   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.710 -10.717   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.391 -11.512   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.043 -10.767   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.724 -11.561   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5    1    7                                                       
CONECT    6    8   44                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   19                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   14   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   33                                                       
CONECT   28   26   34                                                       
CONECT   29   30   36                                                       
CONECT   30   29   41                                                       
CONECT   31   32   42                                                       
CONECT   32   31   33   35                                                  
CONECT   33   27   32   37                                                  
CONECT   34   28   35   38                                                  
CONECT   35   32   34                                                       
CONECT   36    2    3    4   29                                             
CONECT   37   33                                                            
CONECT   38   34                                                            
CONECT   39   43                                                            
CONECT   40   43                                                            
CONECT   41   30   43                                                       
CONECT   42   31   43                                                       
CONECT   43   39   40   41   42                                             
CONECT   44    6   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                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

View in JSmol

Synonyms

Value	Source
SM (D18:0/23:0)	ChEBI
N-(Tricosanoyl)-sphinganine-1-phosphocholine	HMDB
Sphingomyelin	HMDB
Sphingomyelin (D18:0/23:0)	HMDB
N-(Tricosanoyl)-1-phosphocholine-sphinganine	HMDB
Sphingomyelin(D18:0/23:0)	HMDB
N-(Tricosanoyl)-1-phosphocholine-dihydrosphingosine	HMDB
N-(Tricosanoyl)-1-phosphocholine-D-erythro-sphinganine	HMDB

Chemical Formula

C₄₆H₉₅N₂O₆P

Average Mass

803.2301 Da

Monoisotopic Mass

802.69278 Da

IUPAC Name

(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1

InChI Key

CRPAVAKPGRALOU-YWPUXERESA-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

N-acylsphinganine-1-phosphocholine (CHEBI:85017 )

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	6.14	ALOGPS
logP	11.38	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	0.025	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	44	ChemAxon
Refractivity	245.19 m³·mol⁻¹	ChemAxon
Polarizability	105.01 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

HMDB0012093

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028760

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

53481364

PDB ID

Not Available

ChEBI ID

85017

Good Scents ID

Not Available

References

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Hannun YA: The sphingomyelin cycle and the second messenger function of ceramide. J Biol Chem. 1994 Feb 4;269(5):3125-8. [PubMed:8106344 ]

Showing NP-Card for SM(d18:0/23:0) (NP0091907)

MOL for NP0091907 (SM(d18:0/23:0))

3D MOL for NP0091907 (SM(d18:0/23:0))

3D SDF for NP0091907 (SM(d18:0/23:0))

3D-SDF for NP0091907 (SM(d18:0/23:0))

PDB for NP0091907 (SM(d18:0/23:0))

3D PDB for NP0091907 (SM(d18:0/23:0))

SMILES for NP0091907 (SM(d18:0/23:0))

INCHI for NP0091907 (SM(d18:0/23:0))

Structure for NP0091907 (SM(d18:0/23:0))

3D Structure for NP0091907 (SM(d18:0/23:0))