NP-MRD: Showing NP-Card for 2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid (NP0247494)

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Record Information

Version

2.0

Created at

2022-09-07 09:22:16 UTC

Updated at

2022-09-07 09:22:16 UTC

NP-MRD ID

NP0247494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid

Description

2-Hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. 2-Hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520582D          

 52 52  0  0  0  0            999 V2000
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

129129  0  0  0  0  0  0  0  0999 V2000
  -13.3214   -4.0955    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8900   -5.0508    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9895   -5.7343   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2051   -4.9188   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1999   -3.9985   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1677   -4.8204   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -3.9693    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748   -3.1733   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3043   -2.3343    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -1.5673   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -1.7477   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -1.0355   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -0.2499   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.7299   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    2.0268   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    2.7586   -1.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6370    3.9291   -1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    3.1576   -0.9675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7440    4.1243    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    5.2457   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    6.1812    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0218    7.4011    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    8.0797    1.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9926    9.3611    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   10.2409    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    8.3262    2.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1806    9.7044    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    7.8251    1.6021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3408    7.8944    2.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    6.4270    1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5712    5.4736    1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.9953   -0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.8025   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    2.6470   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    0.5748   -0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3058   -0.3444    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.0264   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    0.2656   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.1323   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.3708   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -0.1443   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.9093   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -1.3960   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3772   -2.1668   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -1.3147   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4127   -2.0533   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205   -3.2672    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2053   -4.0090    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1501   -4.4984    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2853   -5.2211    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0916   -4.3956    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7439   -3.1899    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4951   -3.0266    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9505   -4.1962    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3021   -4.3086    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7469   -4.5617   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4088   -5.8813    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3031   -6.4726   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6520   -6.4237   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6010   -5.6343   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8403   -4.3906   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4037   -4.6685    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8881   -3.9133   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.9976    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -1.6883    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116   -0.8733   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -2.4726   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0215   -1.7006   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.0514   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.1859   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    0.3238    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    2.6721    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5866    4.0428   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7624    4.3849    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2545   -1.1475   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.6331   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.1799   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    1.9623   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.6533   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -0.3923    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5686    0.7111   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -0.8309   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -1.8070   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -0.2431   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -0.5059   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231520582D          

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    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    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
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 12 13  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H77NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28-31,34-40,42,44-49H,3-19,21,23-27,32-33H2,1-2H3,(H,43,50)

> <INCHI_KEY>
GITZFVKUUYAFTR-UHFFFAOYSA-N

> <FORMULA>
C42H77NO9

> <MOLECULAR_WEIGHT>
740.076

> <EXACT_MASS>
739.559833063

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.264580792548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enamide

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
8.544655054000001

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.558990003291594

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.999778371890164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
210.96240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       9.336  14.630   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000  16.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  19.250   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  19.250   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005  33.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005  34.650   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidate	Generator

Chemical Formula

C₄₂H₇₇NO₉

Average Mass

740.0760 Da

Monoisotopic Mass

739.55983 Da

IUPAC Name

2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enamide

Traditional Name

2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCC

InChI Identifier

InChI=1S/C42H77NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28-31,34-40,42,44-49H,3-19,21,23-27,32-33H2,1-2H3,(H,43,50)

InChI Key

GITZFVKUUYAFTR-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
N-acyl-amine
Oxane
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.23	ALOGPS
logP	8.54	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	210.96 m³·mol⁻¹	ChemAxon
Polarizability	91.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid (NP0247494)

MOL for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

3D MOL for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

3D SDF for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

3D-SDF for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

PDB for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

3D PDB for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

SMILES for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

INCHI for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

Structure for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)

3D Structure for NP0247494 (2-hydroxy-n-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl)octadec-3-enimidic acid)