NP-MRD: Showing NP-Card for 2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid (NP0174659)

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Record Information

Version

2.0

Created at

2022-09-03 11:56:44 UTC

Updated at

2022-09-03 11:56:44 UTC

NP-MRD ID

NP0174659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

Description

Paxillamide belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid is found in Tapinella panuoides. Based on a literature review very few articles have been published on Paxillamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213562D          

 49 48  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2368    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0960    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8104    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5249    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2394    7.5572    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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

134133  0  0  0  0  0  0  0  0999 V2000
   15.0748   -3.1582    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8242   -1.9155    2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3900   -1.0447    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0240   -0.4845    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8579   -1.3922    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844   -2.1634   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901   -1.2857   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521   -0.4055   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896    0.4121   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344    1.3506   -2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    0.6531   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9882    1.4058   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    2.3051   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    1.9409   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    1.6898   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.5610    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    0.3991    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    0.1935    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -1.0041    0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1186   -1.0862   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.8537   -0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1577    0.2635   -1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.9044    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -2.2008    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0431    1.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.0866    1.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4741    1.9179    2.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1097   -2.7445    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8036   -1.0485    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6324   -2.8820    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2004   -1.2269    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7106   -3.7111    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8442   -2.8401    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2975   -2.3918   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6926   -1.7635   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8078   -0.6313    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1300    0.0968    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5885    0.5146   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8089    1.2760   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1293   -1.2800   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3811   -0.6520   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2501    1.5221   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8537    0.0998   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1831   -0.2066   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1437    0.9069   -4.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1379    1.5568   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  1
 23 94  1  0
 24 95  1  6
 25 96  1  0
 27 97  1  0
 29 98  1  1
 30 99  1  0
 30100  1  0
 31101  1  0
 32102  1  6
 33103  1  0
 34104  1  6
 35105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  0
 48131  1  0
 49132  1  0
 49133  1  0
 49134  1  0
M  END


  Mrv1652309032213562D          

 49 48  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2368    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3815    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0960    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8104    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5249    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2394    7.5572    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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39?,40-,41?/m0/s1

> <INCHI_KEY>
CTYJERKZRBECCL-QUYCTKJBSA-N

> <FORMULA>
C42H85NO6

> <MOLECULAR_WEIGHT>
700.143

> <EXACT_MASS>
699.637689461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
92.18381251507267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
12.426649652666669

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104803911398214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.808539112848379

> <JCHEM_PKA_STRONGEST_BASIC>
1.735557205842724

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
206.35800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      51.107  15.647   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      52.441  13.337   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.775  15.647   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      55.108  16.417   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      55.108  11.797   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      56.442  14.107   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      56.442  15.647   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      57.776  13.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.109  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.443  13.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.777  14.107   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      63.110  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      64.444  14.107   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      65.778  13.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      67.111  14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.445  13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      69.779  14.107   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.112  13.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      72.446  14.107   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      73.780  13.337   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      75.113  14.107   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₈₅NO₆

Average Mass

700.1430 Da

Monoisotopic Mass

699.63769 Da

IUPAC Name

2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

Traditional Name

2,3-dihydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39?,40-,41?/m0/s1

InChI Key

CTYJERKZRBECCL-QUYCTKJBSA-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
Tapinella panuoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	8.77	ALOGPS
logP	12.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	133.74 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	206.36 m³·mol⁻¹	ChemAxon
Polarizability	92.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12096390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid (NP0174659)

MOL for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D MOL for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D SDF for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D-SDF for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

PDB for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D PDB for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

SMILES for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

INCHI for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

Structure for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D Structure for NP0174659 (2,3-dihydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)