NP-MRD: Showing NP-Card for 19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy) (NP0040528)

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Record Information

Version

2.0

Created at

2021-06-20 22:39:55 UTC

Updated at

2021-06-30 00:14:29 UTC

NP-MRD ID

NP0040528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)

Provided By

JEOL Database JEOL Logo

Description

19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy) is found in Paraconiothyrium sp. MY-42. 19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy) was first documented in 2011 (Shiono, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100393D          

 81 84  0  0  0  0            999 V2000
    3.2263    3.7304    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7019    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.1260    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0015    2.9420    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.6589    3.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -0.4227    2.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6595   -0.0659    1.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0654    1.2037    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.4365   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.4921   -1.7524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2866   -0.6946   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -0.4478   -0.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5194    0.8579    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.3400   -1.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4626   -0.2691   -1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -0.4641   -2.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3708    4.2295   -2.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7666   -2.6565   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.8920   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8672    0.3083   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    0.7132   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.1083   -3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -2.0085   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.7596    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -4.1406   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -4.6913   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1323   -1.2313    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9856    1.9547    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 11  1  0  0  0  0
 23 24  1  0  0  0  0
 16 15  1  0  0  0  0
 25 23  1  0  0  0  0
 34  7  1  0  0  0  0
 11 10  1  0  0  0  0
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  3 36  1  0  0  0  0
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 30 31  1  0  0  0  0
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  2  1  2  3  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.2263    3.7304    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7019    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.1260    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0015    2.9420    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7757   -0.4227    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.0659    1.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2866   -0.6946   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3566   -4.6913   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.4239    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.8525   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -2.9133    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.2313    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -3.2604    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.6881    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.1135   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.5917   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -2.3932    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    3.2071    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    1.9547    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 11  1  0
 23 24  1  0
 16 15  1  0
 25 23  1  0
 34  7  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  7  8  1  0
 19 20  1  0
  3 36  1  0
 23 21  1  0
 21 18  1  0
  7  6  1  0
  8 36  1  0
  3  5  1  0
  5  6  1  0
 30 31  1  0
 18 17  1  0
 34 35  1  6
 32 30  1  0
  3  4  1  0
 17 16  1  0
 12 14  1  6
 16 25  1  0
 12 13  1  0
 18 19  1  0
  3  2  1  6
 21 22  1  0
  2  1  2  3
 14 15  1  0
 32 33  1  0
 25 26  1  0
 30 12  1  0
 26 28  1  0
 12 11  1  0
 26 27  2  0
 34 33  1  0
 28 29  1  0
 25 66  1  6
 22 63  1  0
 24 65  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 16 57  1  6
 21 62  1  6
 23 64  1  1
 20 61  1  0
 36 80  1  0
 36 81  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 30 71  1  1
 33 75  1  0
 33 76  1  0
 11 51  1  6
 10 49  1  0
 10 50  1  0
  9 48  1  0
  7 47  1  1
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 14 55  1  0
 14 56  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
M  END


  Mrv1652306212100393D          

 81 84  0  0  0  0            999 V2000
    3.2263    3.7304    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7019    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.1260    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0015    2.9420    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.6589    3.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -0.4227    2.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6595   -0.0659    1.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0654    1.2037    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.4365   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.4921   -1.7524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2866   -0.6946   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -0.4478   -0.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5194    0.8579    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.3400   -1.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4626   -0.2691   -1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -0.4641   -2.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3715    0.7469   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.8399   -2.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006    3.0869   -3.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3708    4.2295   -2.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    1.5224   -2.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8544    2.5392   -1.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    0.1957   -1.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7310   -0.1218   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -0.9126   -2.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5844   -2.2308   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -2.8991   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -2.6565   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.8920   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -1.6483    0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0949   -2.8120   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -2.0275    1.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5239   -2.3726    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2322   -1.2277    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4974   -1.8596   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.1831    1.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    4.2960    4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    4.0333    4.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    2.2127    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    2.9252    4.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    3.9878    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.5318    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.4912    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.4753    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -1.3725    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.5458    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.1813    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.3438   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0913   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.0710   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.5085   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.8636    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.7380   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    1.0077    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.5603   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.2077   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.2342   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    2.0570   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    3.2904   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.9367   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    4.6186   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    1.4417   -3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    3.3959   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.3083   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    0.7132   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.1083   -3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -2.0085   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.7596    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -4.1406   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -4.6913   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.4239    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.8525   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -2.9133    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.2313    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -3.2604    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.6881    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.1135   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.5917   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -2.3932    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    3.2071    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    1.9547    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 11  1  0  0  0  0
 23 24  1  0  0  0  0
 16 15  1  0  0  0  0
 25 23  1  0  0  0  0
 34  7  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
  3 36  1  0  0  0  0
 23 21  1  0  0  0  0
 21 18  1  0  0  0  0
  7  6  1  0  0  0  0
  8 36  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
 18 17  1  0  0  0  0
 34 35  1  6  0  0  0
 32 30  1  0  0  0  0
  3  4  1  0  0  0  0
 17 16  1  0  0  0  0
 12 14  1  6  0  0  0
 16 25  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  6  0  0  0
 21 22  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  1  0  0  0  0
 32 33  1  0  0  0  0
 25 26  1  0  0  0  0
 30 12  1  0  0  0  0
 26 28  1  0  0  0  0
 12 11  1  0  0  0  0
 26 27  2  0  0  0  0
 34 33  1  0  0  0  0
 28 29  1  0  0  0  0
 25 66  1  6  0  0  0
 22 63  1  0  0  0  0
 24 65  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 16 57  1  6  0  0  0
 21 62  1  6  0  0  0
 23 64  1  1  0  0  0
 20 61  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 30 71  1  1  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 11 51  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 48  1  0  0  0  0
  7 47  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
  2 39  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])C([H])([H])[C@]23[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C(=O)N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H45NO7/c1-6-26(2)11-9-17-16(13-26)7-8-19-27(17,3)12-10-20(31)28(19,4)15-35-25-21(24(34)29-5)23(33)22(32)18(14-30)36-25/h6-7,17-23,25,30-33H,1,8-15H2,2-5H3,(H,29,34)/t17-,18-,19-,20-,21+,22-,23-,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
OISHHVPPGBELMG-KDBLTVAFSA-N

> <FORMULA>
C28H45NO7

> <MOLECULAR_WEIGHT>
507.668

> <EXACT_MASS>
507.319602793

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.572985235428725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(1S,2S,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3074556830000006

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.010915160157339

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.876306659711997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603365853047174

> <JCHEM_POLAR_SURFACE_AREA>
128.48

> <JCHEM_REFRACTIVITY>
135.9184

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(1S,2S,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.2263    3.7304    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7019    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.1260    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0015    2.9420    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.6589    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.4227    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.0659    1.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0654    1.2037    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.4365   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.4921   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.6946   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658   -0.4478   -0.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5194    0.8579    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.3400   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.2691   -1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -0.4641   -2.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3715    0.7469   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.8399   -2.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006    3.0869   -3.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    4.2295   -2.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    1.5224   -2.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7310   -0.1218   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -0.9126   -2.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5844   -2.2308   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -2.8991   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -2.6565   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -3.8920   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -1.6483    0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0949   -2.8120   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -2.0275    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.3726    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.2277    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4974   -1.8596   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.1831    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    4.2960    4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    4.0333    4.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    2.2127    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    2.9252    4.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    3.9878    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.5318    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.4912    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.4753    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -1.3725    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.5458    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.1813    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.3438   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0913   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.0710   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.5085   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.8636    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.7380   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    1.0077    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.5603   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.2077   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.2342   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    2.0570   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    3.2904   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.9367   -4.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    4.6186   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    1.4417   -3.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    3.3959   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.3083   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    0.7132   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.1083   -3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -2.0085   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.7596    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -4.1406   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -4.6913   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.4239    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.8525   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -2.9133    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.2313    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -3.2604    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.6881    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.1135   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.5917   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -2.3932    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    3.2071    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    1.9547    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 11  1  0
 23 24  1  0
 16 15  1  0
 25 23  1  0
 34  7  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  7  8  1  0
 19 20  1  0
  3 36  1  0
 23 21  1  0
 21 18  1  0
  7  6  1  0
  8 36  1  0
  3  5  1  0
  5  6  1  0
 30 31  1  0
 18 17  1  0
 34 35  1  6
 32 30  1  0
  3  4  1  0
 17 16  1  0
 12 14  1  6
 16 25  1  0
 12 13  1  0
 18 19  1  0
  3  2  1  6
 21 22  1  0
  2  1  2  3
 14 15  1  0
 32 33  1  0
 25 26  1  0
 30 12  1  0
 26 28  1  0
 12 11  1  0
 26 27  2  0
 34 33  1  0
 28 29  1  0
 25 66  1  6
 22 63  1  0
 24 65  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 16 57  1  6
 21 62  1  6
 23 64  1  1
 20 61  1  0
 36 80  1  0
 36 81  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
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 33 75  1  0
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 10 50  1  0
  9 48  1  0
  7 47  1  1
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
 14 55  1  0
 14 56  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.226   3.730   3.928  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.470   2.702   3.103  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.828   2.126   2.682  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.002   2.942   3.272  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.951   0.659   3.192  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.776  -0.423   2.111  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.660  -0.066   1.112  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.065   1.204   0.384  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.730   1.437  -0.896  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.945   0.492  -1.752  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.287  -0.695  -1.006  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.766  -0.448  -0.625  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.519   0.858   0.166  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.069  -0.340  -1.943  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.463  -0.269  -1.627  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.294  -0.464  -2.769  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.372   0.747  -3.532  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.905   1.840  -2.775  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.901   3.087  -3.668  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.371   4.229  -2.955  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.324   1.522  -2.279  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.854   2.539  -1.420  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.349   0.196  -1.506  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.731  -0.122  -1.238  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.690  -0.913  -2.325  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.584  -2.231  -1.566  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.553  -2.899  -1.512  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.767  -2.656  -1.008  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.873  -3.892  -0.278  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.215  -1.648   0.202  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.095  -2.812  -0.624  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.113  -2.027   1.376  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.524  -2.373   0.912  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.232  -1.228   0.142  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.497  -1.860  -0.509  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.947   2.183   1.135  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.012   4.296   4.416  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.204   4.033   4.139  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.596   2.213   2.675  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.993   2.925   4.369  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.970   3.988   2.945  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.966   2.532   2.950  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.928   0.491   3.663  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.216   0.475   3.988  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.576  -1.373   2.616  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.732  -0.546   1.586  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.793   0.181   1.728  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.077   2.344  -1.386  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.636   0.091  -2.506  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.210   1.071  -2.317  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.243  -1.508  -1.748  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.994   0.864   1.145  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.865   1.738  -0.385  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.550   1.008   0.355  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.187   0.560  -2.510  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.126  -1.208  -2.585  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.867  -1.234  -3.424  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.259   2.057  -1.914  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.895   3.290  -4.054  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.547   2.937  -4.540  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.598   4.619  -2.504  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.009   1.442  -3.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.688   3.396  -1.872  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.867   0.308  -0.527  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.108   0.713  -0.886  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.308  -1.108  -3.212  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.556  -2.009  -1.020  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.414  -3.760   0.705  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.931  -4.141  -0.164  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.357  -4.691  -0.817  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.785  -1.424   0.596  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.839  -2.853  -0.934  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.697  -2.913   1.873  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.132  -1.231   2.126  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.468  -3.260   0.267  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.113  -2.688   1.780  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.141  -1.113  -0.985  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.221  -2.592  -1.276  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.104  -2.393   0.231  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.752   3.207   0.787  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.986   1.955   0.853  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   39                                                  
CONECT    3   36    5    4    2                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   43   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7   34    8    6   47                                             
CONECT    8    9    7   36                                                  
CONECT    9   10    8   48                                                  
CONECT   10   11    9   49   50                                             
CONECT   11   34   10   12   51                                             
CONECT   12   14   13   30   11                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   15   55   56                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   25   57                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   58                                             
CONECT   19   20   18   59   60                                             
CONECT   20   19   61                                                       
CONECT   21   23   18   22   62                                             
CONECT   22   21   63                                                       
CONECT   23   24   25   21   64                                             
CONECT   24   23   65                                                       
CONECT   25   23   16   26   66                                             
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   67                                                  
CONECT   29   28   68   69   70                                             
CONECT   30   31   32   12   71                                             
CONECT   31   30   72                                                       
CONECT   32   30   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   11    7   35   33                                             
CONECT   35   34   77   78   79                                             
CONECT   36    3    8   80   81                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    3.2263    3.7304    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7019    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.1260    2.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0015    2.9420    3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.6589    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.4227    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₅NO₇

Average Mass

507.6680 Da

Monoisotopic Mass

507.31960 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-{[(1S,2S,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

Traditional Name

(2R,3S,4S,5R,6S)-2-{[(1S,2S,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C(=C([H])C([H])([H])[C@]23[H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C(=O)N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C28H45NO7/c1-6-26(2)11-9-17-16(13-26)7-8-19-27(17,3)12-10-20(31)28(19,4)15-35-25-21(24(34)29-5)23(33)22(32)18(14-30)36-25/h6-7,17-23,25,30-33H,1,8-15H2,2-5H3,(H,29,34)/t17-,18-,19-,20-,21+,22-,23-,25+,26-,27+,28+/m0/s1

InChI Key

OISHHVPPGBELMG-KDBLTVAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paraconiothyrium sp. MY-42	JEOL database	Shiono, Y., et al, Phytochem. 72, 1400 (2011)

Chemical Taxonomy

Classification

Not classified

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	1.97	ALOGPS
logP	1.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.92 m³·mol⁻¹	ChemAxon
Polarizability	56.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shiono, Y., et al. (2011). Shiono, Y., et al, Phytochem. 72, 1400 (2011). Phytochem..

Showing NP-Card for 19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy) (NP0040528)

MOL for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

3D MOL for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

3D SDF for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

3D-SDF for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

PDB for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

3D PDB for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

SMILES for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

INCHI for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

Structure for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))

3D Structure for NP0040528 (19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy))