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]-10-methylundec-2-enimidic acid (NP0171582)

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Record Information

Version

2.0

Created at

2022-09-03 08:09:44 UTC

Updated at

2022-09-03 08:09:44 UTC

NP-MRD ID

NP0171582

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]-10-methylundec-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]-10-methylundec-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]-10-methylundec-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513212D          

 55 58  0  0  0  0            999 V2000
   -4.8269   -7.2236    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
   -4.5569   -5.8204    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    0.3572   -2.3012   -3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -2.8326   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -2.7643   -2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -3.3912   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.9048   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3760   -5.3973   -0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9377   -5.9839   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -6.0127    0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2541   -6.5140    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -5.1087    2.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7967   -5.0441    2.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -4.3196    4.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -3.9030    1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -3.2272    0.9376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1747   -1.9233    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.0840    1.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1760   -0.5313    2.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.4414    2.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2650    0.5845    2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    1.2669    2.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4466    1.1394    3.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    2.6935    2.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7950    3.0590    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    4.2394    0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4985    4.2530   -0.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    3.1574   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    3.2448   -3.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271    4.4998   -3.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    4.6038   -4.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    5.5689   -2.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    5.4614   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    6.5329   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    4.5420    1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4266    5.5822    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972    3.2330    1.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6613    2.4281    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.6428    1.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4051    2.6307    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    1.2926    1.6082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3739    1.0458    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.0350    0.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6601   -0.2872    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.0338   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.4356   -1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.2798   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.7523   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -1.0426   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -0.6957   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.7569   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    1.4744   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    0.8842   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920    0.9530   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479    0.3040   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561    1.0766   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7505    0.2446   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.2295   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.3390   -3.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -3.0543   -4.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -3.3962   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -3.7142   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -5.6288   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -6.3711   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -6.8914    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -6.9515    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -5.6058    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -4.8093    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -6.1093    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.7069    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.2255    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -1.6778    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -0.0700    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.4320    3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    1.1448    3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    0.6618    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043    0.2182    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    3.3106    2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    5.0415    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    2.1948   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    2.3334   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    6.5306   -3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4602    4.7745    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3819    3.4078    2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1345    2.9629    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.9590    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    3.2925    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    2.1093    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.0710    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    0.1651   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.6488    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.0877   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -0.9676    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -2.1470   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.5658    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -1.1282   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -1.2333   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.8673   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121513212D          

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 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCC=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/C35H56N4O16/c1-16(2)10-8-6-4-5-7-9-11-21(43)37-24-28(48)25(45)19(52-34(24)55-33-23(36-17(3)41)27(47)26(46)20(15-40)53-33)14-18(42)31-29(49)30(50)32(54-31)39-13-12-22(44)38-35(39)51/h9,11-13,16,18-20,23-34,40,42,45-50H,4-8,10,14-15H2,1-3H3,(H,36,41)(H,37,43)(H,38,44,51)

> <INCHI_KEY>
HJNBRVDIWXEGBI-UHFFFAOYSA-N

> <FORMULA>
C35H56N4O16

> <MOLECULAR_WEIGHT>
788.845

> <EXACT_MASS>
788.369131739

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.71132597646202

> <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)-10-methylundec-2-enamide

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-2.5144557620000008

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.915221336052015

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.70107553954563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021292784

> <JCHEM_POLAR_SURFACE_AREA>
306.36999999999995

> <JCHEM_REFRACTIVITY>
186.45600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 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)-10-methylundec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -9.010 -13.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.506 -10.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.490 -12.611   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.482 -11.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.969 -11.738   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.961 -10.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.449 -10.865   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.945 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.567 -12.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.576 -11.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.088 -11.738   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.096 -10.574   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.592 -13.193   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.104 -13.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.608 -14.939   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.600 -16.103   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.120 -15.230   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.625 -16.685   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.129 -14.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.641 -14.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.145 -15.812   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.137 -16.977   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.657 -16.103   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.782 -15.051   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.130 -15.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.839 -17.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.891 -18.432   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.311 -17.498   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.567 -18.846   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      15.524 -15.142   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.656 -13.607   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.050 -12.954   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.313 -13.835   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.708 -13.181   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      18.182 -15.369   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      16.787 -16.023   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.656 -17.557   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.625 -12.611   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.112 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.608 -10.865   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.616  -9.701   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.112  -8.246   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.120  -7.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.616  -5.626   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.625  -4.462   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.633  -7.372   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.641  -6.208   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.137  -8.828   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.649  -9.119   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.129  -9.992   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       8.633 -11.447   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.145 -11.738   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.153 -10.574   0.000  0.00  0.00           O+0
HETATM   55  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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   24   30                                                  
CONECT   30   29                                                            
CONECT   31   26   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37                                                            
CONECT   39   20   40                                                       
CONECT   40   39   15   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    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]-10-methylundec-2-enimidate	Generator

Chemical Formula

C₃₅H₅₆N₄O₁₆

Average Mass

788.8450 Da

Monoisotopic Mass

788.36913 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)-10-methylundec-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)-10-methylundec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCC=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/C35H56N4O16/c1-16(2)10-8-6-4-5-7-9-11-21(43)37-24-28(48)25(45)19(52-34(24)55-33-23(36-17(3)41)27(47)26(46)20(15-40)53-33)14-18(42)31-29(49)30(50)32(54-31)39-13-12-22(44)38-35(39)51/h9,11-13,16,18-20,23-34,40,42,45-50H,4-8,10,14-15H2,1-3H3,(H,36,41)(H,37,43)(H,38,44,51)

InChI Key

HJNBRVDIWXEGBI-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	0.28	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.7	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	17	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	81.71 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]-10-methylundec-2-enimidic acid (NP0171582)

MOL for NP0171582 (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]-10-methylundec-2-enimidic acid)

3D MOL for NP0171582 (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]-10-methylundec-2-enimidic acid)

3D SDF for NP0171582 (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]-10-methylundec-2-enimidic acid)

3D-SDF for NP0171582 (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]-10-methylundec-2-enimidic acid)

PDB for NP0171582 (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]-10-methylundec-2-enimidic acid)

3D PDB for NP0171582 (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]-10-methylundec-2-enimidic acid)

SMILES for NP0171582 (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]-10-methylundec-2-enimidic acid)

INCHI for NP0171582 (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]-10-methylundec-2-enimidic acid)

Structure for NP0171582 (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]-10-methylundec-2-enimidic acid)

3D Structure for NP0171582 (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]-10-methylundec-2-enimidic acid)