NP-MRD: Showing NP-Card for 3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid (NP0304793)

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Record Information

Version

2.0

Created at

2022-09-10 20:08:18 UTC

Updated at

2022-09-10 20:08:19 UTC

NP-MRD ID

NP0304793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid

Description

3-(Decanoyloxy)-N-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. 3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid is found in Alkalimonas delamerensis. Based on a literature review very few articles have been published on 3-(decanoyloxy)-N-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102222082D          

 97 98  0  0  0  0            999 V2000
   10.9871   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5272    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3373    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6074    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6876   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4977   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6580   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0094   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3596   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0589   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5990    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -3.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -6.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -7.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -9.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -9.2994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9325  -10.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444   -8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986   -9.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -8.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6580   -8.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -8.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779   -7.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3078   -9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4977   -9.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4175   -8.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475   -7.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3373   -7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673   -6.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871   -5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770   -5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576   -9.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1475   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -8.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6074  -10.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7972  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572  -10.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4470  -10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069  -11.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968  -11.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567  -11.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466  -11.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065  -12.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281   -7.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180   -7.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4682   -6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -6.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5188   -5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7087   -3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6748   -2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3290   -3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   -3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4387   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6285    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7087    5.6680    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
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 12 13  2  0  0  0  0
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M  END


  Mrv1652309102222082D          

 97 98  0  0  0  0            999 V2000
   10.9871   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5272    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3373    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6074    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6876   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4977   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6580   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0094   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3596   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0589   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5990    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -3.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -6.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   -7.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0083   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2783   -9.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -9.2994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9325  -10.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444   -8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986   -9.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -8.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6580   -8.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -8.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5779   -7.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3078   -9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2276   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7466  -11.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065  -12.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9281   -7.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8986   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3290   -3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   -3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6285   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6285    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1686    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4387    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7087    5.6680    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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 65 66  1  0  0  0  0
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 41 68  1  0  0  0  0
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 68 70  1  0  0  0  0
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 95 96  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0304793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(O)=NC1C(OCC2OC(OP(O)(O)=O)C(N=C(O)CC(CCCCCCCCC)OC(=O)CCCCCCCCC)C(O)C2O)OC(CO)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)

> <INCHI_KEY>
MUSMANHMXROOTP-UHFFFAOYSA-N

> <FORMULA>
C70H132N2O23P2

> <MOLECULAR_WEIGHT>
1431.765

> <EXACT_MASS>
1430.869612514

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
163.34667543391117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(decanoyloxy)-N-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid

> <JCHEM_LOGP>
16.36270580033333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2089945140175784

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.553009262942378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627925967859494

> <JCHEM_POLAR_SURFACE_AREA>
386.21000000000004

> <JCHEM_REFRACTIVITY>
366.30699999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(decanoyloxy)-N-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      20.509  -2.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.013   0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.509   1.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.517   3.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.030   2.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.534   1.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.046   0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.550  -0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.062  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.566  -2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.079  -2.516   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.087  -1.352   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.583  -3.971   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.095  -4.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.103  -3.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.615  -3.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.624  -2.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.484  -2.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.492  -1.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.005  -1.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.664  -0.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.177  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.185   0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.599  -5.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.111  -6.009   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      34.120  -4.844   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      33.615  -7.464   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      35.128  -7.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.632  -9.210   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.624 -10.374   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      35.128 -11.829   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.120 -12.993   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.624 -14.449   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.615 -15.613   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.120 -17.068   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      35.632 -17.359   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      35.341 -18.871   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      35.923 -15.847   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.144 -17.650   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      32.103 -15.322   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      31.095 -16.486   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      29.583 -16.195   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.079 -14.740   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      28.575 -17.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.062 -17.068   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.558 -15.613   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.046 -15.322   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.542 -13.866   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.030 -13.575   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.526 -12.120   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.013 -11.829   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.509 -10.374   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.997 -10.083   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.493  -8.628   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      26.054 -18.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      24.542 -17.941   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      24.038 -16.486   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      23.534 -19.105   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.022 -18.814   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.013 -19.978   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.501 -19.687   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.493 -20.851   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.981 -20.560   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.973 -21.724   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.460 -21.433   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.452 -22.597   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      31.599 -13.866   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      30.087 -13.575   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      32.607 -12.702   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      32.103 -11.247   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      37.144  -9.501   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      38.152  -8.337   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      39.664  -8.628   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      40.169 -10.083   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      37.648  -6.882   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      38.656  -5.718   0.000  0.00  0.00           O+0
HETATM   78  P   UNK     0      40.169  -6.009   0.000  0.00  0.00           P+0
HETATM   79  O   UNK     0      40.460  -4.496   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      39.877  -7.521   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      41.681  -6.300   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      36.136  -6.591   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      35.632  -5.135   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      36.640  -3.971   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      38.152  -4.262   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      36.136  -2.516   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      37.144  -1.352   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      38.656  -1.643   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      36.640   0.103   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      37.648   1.267   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.144   2.722   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      38.152   3.887   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      37.648   5.342   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      38.656   6.506   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      38.152   7.961   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      39.160   9.125   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      38.656  10.580   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   15   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   82                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   70                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42   68                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   56                                                  
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                                                            
CONECT   56   46   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   41   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   33   71                                                  
CONECT   71   70                                                            
CONECT   72   30   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   73   77   82                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78                                                            
CONECT   82   76   29   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

View in JSmol

Synonyms

Value	Source
3-(Decanoyloxy)-N-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidate	Generator

Chemical Formula

C₇₀H₁₃₂N₂O₂₃P₂

Average Mass

1431.7650 Da

Monoisotopic Mass

1430.86961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(O)=NC1C(OCC2OC(OP(O)(O)=O)C(N=C(O)CC(CCCCCCCCC)OC(=O)CCCCCCCCC)C(O)C2O)OC(CO)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCC

InChI Identifier

InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)

InChI Key

MUSMANHMXROOTP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alkalimonas delamerensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Saccharolipid
Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Disaccharide phosphate
O-glycosyl compound
Glycosyl compound
Disaccharide
Tricarboxylic acid or derivatives
Monoalkyl phosphate
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-acyl-amine
Hydroxy acid
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
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

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

163069776

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid (NP0304793)

MOL for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

3D MOL for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

3D SDF for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

3D-SDF for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

PDB for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

3D PDB for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

SMILES for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

INCHI for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

Structure for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)

3D Structure for NP0304793 (3-(decanoyloxy)-n-(6-{[(3-{[3-(dodecanoyloxy)-1-hydroxydodecylidene]amino}-4-[(3-hydroxydodecanoyl)oxy]-6-(hydroxymethyl)-5-(phosphonooxy)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-2-(phosphonooxy)oxan-3-yl)dodecanimidic acid)