NP-MRD: Showing NP-Card for n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid (NP0287455)

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Record Information

Version

2.0

Created at

2022-09-09 16:32:42 UTC

Updated at

2022-09-09 16:32:42 UTC

NP-MRD ID

NP0287455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid

Description

N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516202D          

 59 62  0  0  0  0            999 V2000
   -5.8717   -8.2649    0.0000 C   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
   -6.3394   -9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -9.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -8.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -8.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -7.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -9.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -8.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -8.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -9.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066  -10.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829  -11.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861  -11.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098  -10.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893  -10.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452  -11.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216  -12.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248  -12.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015  -11.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594  -12.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894  -12.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613  -13.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645  -12.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668  -13.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488  -11.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5359  -11.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3253  -10.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9276  -11.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170  -11.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7405  -12.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511  -12.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641  -13.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539   -9.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -8.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -7.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539   -6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -5.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -7.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -6.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -7.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -8.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   -8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -9.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130  -10.4252    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
  2  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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 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
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
   -0.1156   -4.8890    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -4.8056    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -4.6113    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -4.9494    1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -4.8744   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2327   -6.1644   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5579   -6.6351   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -6.0207   -1.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1084   -7.1825   -1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -4.8244   -2.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1459   -5.2948   -3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -5.8952   -4.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -3.8854   -2.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -3.7719   -0.7342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0515   -2.5516   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -1.8840    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2430   -0.7010   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -0.0568    0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6407    1.1711   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.9457    0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8362    1.0483    0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    3.0079   -0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3081    3.6137   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    4.8781    0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0521    5.7628    0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827    6.4883    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2533    7.3649    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1777    7.4615    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1511    8.2262    0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0342    6.7297   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9800    5.8943   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8912    5.2291   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    5.3205   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2532    6.4160   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    4.0445   -0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2789    4.1150    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.3401    1.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2895    1.6672    1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -0.5669    2.6027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3083   -1.1974    3.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.5737    1.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6902   -1.2864    1.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -0.2280    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    0.5764    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.0570    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.9412   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.1734   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    0.1059    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.2835   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    1.5884    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    1.8540    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.0176   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    0.9938   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.3506   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8169   -0.5163   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    0.0522   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7837   -0.2384    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2145    0.3503    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -1.7255   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -4.8754    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -4.0111    3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -5.8387    3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -5.1077    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -4.6884   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -6.9192   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -6.1882   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -5.9430   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -7.2761   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -4.3575   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -6.0422   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472   -4.4703   -4.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -5.3029   -4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -3.9082   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -2.5163    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.7241    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3790    2.4937   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    4.7493    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4712    6.4324    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3201    7.9292    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7549    6.8330   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    5.3963   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    7.2194   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    3.9497   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    4.7210    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.3665    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    2.0013    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.1038    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0287455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)

> <INCHI_KEY>
ZOCXUHJGZXXIGQ-UHFFFAOYSA-N

> <FORMULA>
C39H64N4O16

> <MOLECULAR_WEIGHT>
844.953

> <EXACT_MASS>
844.431731997

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.30923135382312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-0.7361811019999993

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.916844322594102

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698617107661153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021292784

> <JCHEM_POLAR_SURFACE_AREA>
306.36999999999995

> <JCHEM_REFRACTIVITY>
204.8600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -10.960 -15.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.834 -17.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.214 -17.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.050 -16.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.595 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.431 -15.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.976 -16.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.812 -15.428   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.356 -15.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.192 -14.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.263 -15.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.554 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.009 -17.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.173 -16.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.628 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.793 -15.932   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.919 -18.452   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.375 -18.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.666 -20.469   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.501 -21.477   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.121 -20.973   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.412 -22.485   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.285 -19.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.740 -20.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.031 -21.981   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.867 -22.989   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.486 -22.485   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.749 -21.604   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.978 -22.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.474 -23.988   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.354 -25.251   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.934 -23.958   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.005 -25.187   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      17.451 -22.086   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      17.800 -20.586   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.274 -20.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.398 -21.191   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.872 -20.743   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      20.049 -22.690   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      18.575 -23.138   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.226 -24.638   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.994 -18.452   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.539 -17.948   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.248 -16.436   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.412 -15.428   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.121 -13.916   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.285 -12.907   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.994 -11.395   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.158 -10.387   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.740 -13.411   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.904 -12.403   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.031 -14.924   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.486 -15.428   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.867 -15.932   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      11.158 -17.444   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      12.613 -17.948   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.777 -16.940   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.904 -19.460   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   28   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
CONECT   43   24   44                                                       
CONECT   44   43   19   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
N-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidate	Generator

Chemical Formula

C₃₉H₆₄N₄O₁₆

Average Mass

844.9530 Da

Monoisotopic Mass

844.43173 Da

IUPAC Name

N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

Traditional Name

N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC=CC(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)OC1OC1OC(CO)C(O)C(O)C1NC(C)=O

InChI Identifier

InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)

InChI Key

ZOCXUHJGZXXIGQ-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 n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Pyrimidone
Hydropyrimidine
N-acyl-amine
Oxane
Pyrimidine
Heteroaromatic compound
Acetamide
Oxolane
Vinylogous amide
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.43	ALOGPS
logP	-0.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.37 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	204.86 m³·mol⁻¹	ChemAxon
Polarizability	90.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

92040783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid (NP0287455)

MOL for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

3D MOL for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

3D SDF for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

3D-SDF for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

PDB for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

3D PDB for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

SMILES for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

INCHI for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

Structure for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)

3D Structure for NP0287455 (n-[2-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-6-{2-[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enimidic acid)