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]-11-methyldodec-2-enimidic acid (NP0240517)

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Record Information

Version

2.0

Created at

2022-09-07 00:21:48 UTC

Updated at

2022-09-07 00:21:49 UTC

NP-MRD ID

NP0240517

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]-11-methyldodec-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]-11-methyldodec-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]-11-methyldodec-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511132D          

 56 59  0  0  0  0            999 V2000
   -5.6370   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -7.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -8.0032    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
   -3.4767   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -7.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -7.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -8.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -8.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -8.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -7.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -8.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -9.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -8.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695   -8.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -9.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -9.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -9.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963  -10.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -8.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -7.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578   -7.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403   -8.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -8.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -9.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -6.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -5.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -4.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -3.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -2.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -3.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -4.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -6.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -7.0677    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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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
 23 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
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -3.2097    3.2634    5.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    3.2692    4.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    2.5476    3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    4.0504    3.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    4.0657    2.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9056    5.4233    1.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1761    5.5775    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    5.8634    2.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9188    6.7144    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    4.7398    2.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6916    5.2948    3.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    6.4088    2.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    3.6118    2.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    3.0972    2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2637    2.7990    0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.5464    0.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1121    1.5981   -0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    2.0753   -1.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1224    1.2621   -2.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.7785   -2.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6942    0.0714   -4.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    1.6216   -2.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6930    2.4071   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    2.9640   -1.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9646    2.0850   -0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502    2.2118   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2327    1.3550   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    0.3547    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745   -0.4122    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825    0.2567    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706    1.0954   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    0.9637    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    3.2999   -2.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0993    4.6766   -3.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    2.5989   -3.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1313    3.5471   -3.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.4233   -1.7977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0578    3.7184   -1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    1.4081   -1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2732    0.5386   -2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.6467   -0.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5610   -0.3168    0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.2873    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -1.8679    2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.7468    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -2.6341    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -3.4695    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -4.9311    2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -4.9643    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -6.3166    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -6.1440   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -7.3112   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -7.9679   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -7.1949   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -5.9703   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -8.0407   -4.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    2.2392    5.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    4.0232    5.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    3.4748    6.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    4.6512    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    3.6187    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    6.1705    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    6.4060    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    6.4865    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    7.6412    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    4.4627    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    5.5119    4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    4.5266    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.0798    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    2.1733    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.0216    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    3.0940   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.3716   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    1.8066   -3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.0591   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -0.8978   -3.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.9266   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    3.8871   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259    2.9638   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2869    1.4518   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -0.5107    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    2.8958   -3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    4.9137   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    2.0738   -4.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    3.2928   -4.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    2.3606   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    4.3091   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.9703   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -0.1761   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.0193   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.5260    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -1.2247    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -2.8236    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -3.2254    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -3.4744    3.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -5.1990    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -5.6219    3.2868 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>
NP0240517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCC=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/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)

> <INCHI_KEY>
FIIRBPHYBLFBSD-UHFFFAOYSA-N

> <FORMULA>
C36H58N4O16

> <MOLECULAR_WEIGHT>
802.872

> <EXACT_MASS>
802.384781804

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
82.35934309684302

> <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)-11-methyldodec-2-enamide

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-2.0698870970000014

> <ALOGPS_LOGS>
-2.92

> <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>
191.05700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e-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)-11-methyldodec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -10.522 -13.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.010 -13.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.506 -14.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.490 -12.611   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.482 -11.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.969 -11.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961 -10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.449 -10.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.945 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.567 -12.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.576 -11.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.088 -11.738   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.096 -10.574   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.592 -13.193   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.104 -13.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.608 -14.939   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.600 -16.103   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.120 -15.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.625 -16.685   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.129 -14.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.641 -14.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.145 -15.812   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.137 -16.977   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.657 -16.103   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.782 -15.051   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.130 -15.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.839 -17.307   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.891 -18.432   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.311 -17.498   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.567 -18.846   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      15.524 -15.142   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      15.656 -13.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.050 -12.954   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.313 -13.835   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.708 -13.181   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      18.182 -15.369   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      16.787 -16.023   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.656 -17.557   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.625 -12.611   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.112 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.608 -10.865   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.616  -9.701   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.112  -8.246   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.120  -7.081   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.616  -5.626   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.625  -4.462   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.633  -7.372   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.641  -6.208   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.137  -8.828   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.649  -9.119   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.129  -9.992   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.633 -11.447   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      10.145 -11.738   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.153 -10.574   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.649 -13.193   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38                                                            
CONECT   40   21   41                                                       
CONECT   41   40   16   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    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]-11-methyldodec-2-enimidate	Generator

Chemical Formula

C₃₆H₅₈N₄O₁₆

Average Mass

802.8720 Da

Monoisotopic Mass

802.38478 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)-11-methyldodec-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)-11-methyldodec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCC=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/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)

InChI Key

FIIRBPHYBLFBSD-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
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Oxane
Pyrimidine
Heteroaromatic compound
Oxolane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Organic oxide
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	0.6	ALOGPS
logP	-2.1	ChemAxon
logS	-2.9	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	18	ChemAxon
Refractivity	191.06 m³·mol⁻¹	ChemAxon
Polarizability	82.36 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

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 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]-11-methyldodec-2-enimidic acid (NP0240517)

MOL for NP0240517 (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]-11-methyldodec-2-enimidic acid)

3D MOL for NP0240517 (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]-11-methyldodec-2-enimidic acid)

3D SDF for NP0240517 (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]-11-methyldodec-2-enimidic acid)

3D-SDF for NP0240517 (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]-11-methyldodec-2-enimidic acid)

PDB for NP0240517 (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]-11-methyldodec-2-enimidic acid)

3D PDB for NP0240517 (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]-11-methyldodec-2-enimidic acid)

SMILES for NP0240517 (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]-11-methyldodec-2-enimidic acid)

INCHI for NP0240517 (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]-11-methyldodec-2-enimidic acid)

Structure for NP0240517 (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]-11-methyldodec-2-enimidic acid)

3D Structure for NP0240517 (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]-11-methyldodec-2-enimidic acid)