NP-MRD: Showing NP-Card for Dehydroxy-qinichelin (NP0017013)

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Record Information

Version

2.0

Created at

2021-01-06 01:50:56 UTC

Updated at

2021-07-15 17:24:19 UTC

NP-MRD ID

NP0017013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydroxy-qinichelin

Provided By

NPAtlas

Description

Dehydroxy-qinichelin is found in Streptomyces. Based on a literature review very few articles have been published on (2S)-5-amino-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-2-{[(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1,3-dihydroxypropylidene]amino}pentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

102103  0  0  0  0            999 V2000
   -5.6419    3.9565    4.0171 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3542    3.3089    4.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2124    2.0956    3.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3417    2.5017    1.8284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1889    1.2810    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2029    0.3079    1.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135    0.1487    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.8968   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -0.8832    0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9600   -0.5072    2.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0115   -0.5945    3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5894   -0.7274   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0704   -1.8348   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600   -2.9157   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.7612   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -0.5520   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0057   -0.4860   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4209   -1.5996   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7457   -2.7828   -3.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1599   -3.9046   -3.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6170   -2.8943   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256   -4.1140   -2.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.8177    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.3792    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.6375    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.2143    0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734    2.0448    2.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4782    1.7938    3.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.5409   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.0418   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.2988   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    1.5552   -1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4347    2.8755   -1.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1222    2.7520    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.4925   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.4563   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.5632   -2.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4629   -2.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1821   -1.8227   -2.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2593   -2.8406   -3.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1615   -2.9701   -2.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376   -3.3448   -0.8058 N   0  0  1  0  0  0  0  0  0  0  0  0
    8.1640   -1.9146   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -1.3781   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -1.5062   -0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037   -0.4586   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9733    0.6822    0.4826 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9313    1.0602    1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3193    1.2831    0.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7749   -0.0296    0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0849   -0.3819    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870   -0.9825    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -2.2312    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117    3.2342    3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    4.5265    4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    2.9499    5.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    4.0463    4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    1.3668    3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    1.6417    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    3.0745    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    3.1641    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    1.6828   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -0.3269    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -1.9080    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8357   -1.1212    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3404    0.5414    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196   -1.3734    3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0436    0.2002   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5811    0.3345   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5672    0.4303   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2946   -1.5815   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6699   -4.7669   -3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2845   -4.5385   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    2.6307    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.1434    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    3.1196    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.6988    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    2.2754    4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.8693    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.6904   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    3.0317   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    3.7116   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.5421    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    1.3612   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.4733   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -0.1848   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.1073   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -1.8789   -3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -2.6050   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -3.8705   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268   -3.9038   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -2.6897   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -4.3509   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -1.9432    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -0.0288   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.5048    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.6135   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889    1.9345    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    0.1340    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872    1.7756    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1514    1.8711    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5412    0.3406    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 33 34  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 21 15  1  0  0  0  0
 52 46  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  6  0  0  0
  6 63  1  0  0  0  0
  9 64  1  1  0  0  0
 10 65  1  0  0  0  0
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 49101  1  0  0  0  0
 51102  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -5.6419    3.9565    4.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    3.3089    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    2.0956    3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    2.5017    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    1.2810    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2029    0.3079    1.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135    0.1487    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.8968   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -0.8832    0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9600   -0.5072    2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -0.5945    3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5894   -0.7274   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0704   -1.8348   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600   -2.9157   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.7612   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -0.5520   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0057   -0.4860   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4209   -1.5996   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1599   -3.9046   -3.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6170   -2.8943   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256   -4.1140   -2.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.8177    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.3792    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4506    1.5409   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.0418   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.2988   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    1.5552   -1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4347    2.8755   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.7520    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.4925   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.4563   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.5632   -2.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4629   -2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -1.8227   -2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -2.8406   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -2.9701   -2.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107243D          

102103  0  0  0  0            999 V2000
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 52  1  0  0  0  0
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 21 15  1  0  0  0  0
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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  6  0  0  0
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 49100  1  0  0  0  0
 49101  1  0  0  0  0
 51102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H49N9O13/c32-10-2-7-18(35-29(50)21(14-42)37-25(46)16-5-1-9-23(44)24(16)45)28(49)39-22(15-43)30(51)38-20(13-41)27(48)34-11-3-6-17(33)26(47)36-19-8-4-12-40(53)31(19)52/h1,5,9,17-22,41-45,53H,2-4,6-8,10-15,32-33H2,(H,34,48)(H,35,50)(H,36,47)(H,37,46)(H,38,51)(H,39,49)/t17-,18-,19-,20-,21+,22+/m0/s1

> <INCHI_KEY>
IUFHNQWMTXPTDJ-PCPGVINSSA-N

> <FORMULA>
C31H49N9O13

> <MOLECULAR_WEIGHT>
755.783

> <EXACT_MASS>
755.344982674

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.4991062943313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]pentanamide

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-7.793809104450378

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.62417473127363

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.134775496286592

> <JCHEM_PKA_STRONGEST_BASIC>
9.639795287718705

> <JCHEM_POLAR_SURFACE_AREA>
368.3299999999999

> <JCHEM_REFRACTIVITY>
182.3898

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-amino-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  5 62  1  6
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 49100  1  0
 49101  1  0
 51102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  N   UNK     0      -5.642   3.957   4.017  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.354   3.309   4.184  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.212   2.096   3.287  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.342   2.502   1.828  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.189   1.281   0.912  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.203   0.308   1.199  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.414   0.149   0.465  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.642   0.897  -0.508  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.418  -0.883   0.824  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.960  -0.507   2.211  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.011  -0.595   3.200  0.00  0.00           O+0
HETATM   12  N   UNK     0      -8.589  -0.727  -0.062  0.00  0.00           N+0
HETATM   13  C   UNK     0      -9.070  -1.835  -0.790  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.460  -2.916  -0.648  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.222  -1.761  -1.673  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.904  -0.552  -1.803  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.006  -0.486  -2.629  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.421  -1.600  -3.311  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.746  -2.783  -3.179  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.160  -3.905  -3.865  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.617  -2.894  -2.347  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.026  -4.114  -2.293  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.812   0.818   1.066  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.612  -0.379   1.442  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.684   1.638   0.821  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.315   1.214   0.980  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.273   2.045   2.113  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.478   1.794   3.252  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.451   1.541  -0.233  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.142   2.042  -1.232  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.833   1.299  -0.271  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.730   1.555  -1.350  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.435   2.876  -1.006  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.122   2.752   0.180  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.769   0.493  -1.537  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.711  -0.456  -0.693  0.00  0.00           O+0
HETATM   37  N   UNK     0       4.719   0.563  -2.565  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.723  -0.463  -2.726  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.182  -1.823  -2.964  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.259  -2.841  -3.163  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.162  -2.970  -2.005  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.438  -3.345  -0.806  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.164  -1.915  -1.803  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.703  -1.378  -2.795  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.522  -1.506  -0.511  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.504  -0.459  -0.333  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.973   0.682   0.483  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.931   1.060   1.611  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.319   1.283   0.993  0.00  0.00           C+0
HETATM   50  N   UNK     0      11.775  -0.030   0.589  0.00  0.00           N+0
HETATM   51  O   UNK     0      13.085  -0.382   0.554  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.787  -0.983   0.216  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.999  -2.231   0.349  0.00  0.00           O+0
HETATM   54  H   UNK     0      -6.412   3.234   3.975  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.880   4.527   4.883  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.313   2.950   5.237  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.553   4.046   4.042  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.990   1.367   3.586  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.226   1.642   3.497  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.246   3.075   1.631  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.482   3.164   1.617  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.356   1.683  -0.103  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.034  -0.327   2.005  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.041  -1.908   0.801  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.836  -1.121   2.481  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.340   0.541   2.151  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.220  -1.373   3.794  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.044   0.200  -0.132  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.581   0.335  -1.266  0.00  0.00           H+0
HETATM   70  H   UNK     0     -12.567   0.430  -2.761  0.00  0.00           H+0
HETATM   71  H   UNK     0     -13.295  -1.581  -3.977  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.670  -4.767  -3.771  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.284  -4.539  -1.864  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.903   2.631   0.493  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.292   0.143   1.257  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.249   3.120   1.823  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.304   1.699   2.333  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.082   2.275   4.037  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.279   0.869   0.605  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.200   1.690  -2.298  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.180   3.032  -1.812  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.725   3.712  -1.057  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.895   3.542   0.734  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.705   1.361  -3.224  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.264  -0.473  -1.735  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.402  -0.185  -3.570  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.515  -2.107  -2.109  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.529  -1.879  -3.874  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.889  -2.605  -4.060  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.818  -3.870  -3.345  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.827  -3.904  -2.239  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.693  -2.690  -0.547  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.211  -4.351  -0.762  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.097  -1.943   0.319  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.799  -0.029  -1.345  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.961   0.505   0.849  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.899   1.613  -0.146  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.589   1.935   2.162  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.021   0.134   2.236  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.987   1.776   1.706  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.151   1.871   0.055  0.00  0.00           H+0
HETATM  102  H   UNK     0      13.541   0.341   0.018  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   23   62                                             
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   67                                                       
CONECT   12    9   13   68                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   71                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   72                                                       
CONECT   21   19   22   15                                                  
CONECT   22   21   73                                                       
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   74                                                  
CONECT   26   25   27   29   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   78                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   79                                                  
CONECT   32   31   33   35   80                                             
CONECT   33   32   34   81   82                                             
CONECT   34   33   83                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   84                                                  
CONECT   38   37   39   85   86                                             
CONECT   39   38   40   87   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   40   42   43   91                                             
CONECT   42   41   92   93                                                  
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   94                                                  
CONECT   46   45   47   52   95                                             
CONECT   47   46   48   96   97                                             
CONECT   48   47   49   98   99                                             
CONECT   49   48   50  100  101                                             
CONECT   50   49   51   52                                                  
CONECT   51   50  102                                                       
CONECT   52   50   53   46                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   51                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -5.6419    3.9565    4.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    3.3089    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    2.0956    3.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    2.5017    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    1.2810    0.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2029    0.3079    1.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135    0.1487    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.8968   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -0.8832    0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9600   -0.5072    2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -0.5945    3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5894   -0.7274   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0704   -1.8348   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4600   -2.9157   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.7612   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041   -0.5520   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0057   -0.4860   -2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4209   -1.5996   -3.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7457   -2.7828   -3.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1599   -3.9046   -3.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6170   -2.8943   -2.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256   -4.1140   -2.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.8177    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.3792    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.6375    0.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.2143    0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2734    2.0448    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.7938    3.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.5409   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.0418   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.2988   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    1.5552   -1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4347    2.8755   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.7520    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.4925   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.4563   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.5632   -2.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.4629   -2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -1.8227   -2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -2.8406   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -2.9701   -2.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376   -3.3448   -0.8058 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640   -1.9146   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -1.3781   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -1.5062   -0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037   -0.4586   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9733    0.6822    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    1.0602    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193    1.2831    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -0.0296    0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0849   -0.3819    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7870   -0.9825    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -2.2312    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117    3.2342    3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    4.5265    4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    2.9499    5.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    4.0463    4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    1.3668    3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    1.6417    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    3.0745    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    3.1641    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    1.6828   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0818    2.2754    4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.8693    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4015   -0.1848   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.1073   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -1.8789   -3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -2.6050   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8268   -3.9038   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2110   -4.3509   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -1.9432    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -0.0288   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    0.5048    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.6135   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889    1.9345    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    0.1340    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872    1.7756    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5412    0.3406    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-5-Amino-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-2-{[(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1,3-dihydroxypropylidene]amino}pentanimidate	Generator

Chemical Formula

C₃₁H₄₉N₉O₁₃

Average Mass

755.7830 Da

Monoisotopic Mass

755.34498 Da

IUPAC Name

(2S)-5-amino-N-[(1R)-1-{[(1S)-1-{[(4S)-4-amino-4-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]-2-[(2R)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanamido]pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCCC[C@H](N)C(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C31H49N9O13/c32-10-2-7-18(35-29(50)21(14-42)37-25(46)16-5-1-9-23(44)24(16)45)28(49)39-22(15-43)30(51)38-20(13-41)27(48)34-11-3-6-17(33)26(47)36-19-8-4-12-40(53)31(19)52/h1,5,9,17-22,41-45,53H,2-4,6-8,10-15,32-33H2,(H,34,48)(H,35,50)(H,36,47)(H,37,46)(H,38,51)(H,39,49)/t17-,18-,19-,20-,21+,22+/m0/s1

InChI Key

IUFHNQWMTXPTDJ-PCPGVINSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	28945067

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	-2.2	ALOGPS
logP	-7.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	368.33 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	182.39 m³·mol⁻¹	ChemAxon
Polarizability	76.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028374

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

146684531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dehydroxy-qinichelin (NP0017013)

MOL for NP0017013 (Dehydroxy-qinichelin)

3D MOL for NP0017013 (Dehydroxy-qinichelin)

3D SDF for NP0017013 (Dehydroxy-qinichelin)

3D-SDF for NP0017013 (Dehydroxy-qinichelin)

PDB for NP0017013 (Dehydroxy-qinichelin)

3D PDB for NP0017013 (Dehydroxy-qinichelin)

SMILES for NP0017013 (Dehydroxy-qinichelin)

INCHI for NP0017013 (Dehydroxy-qinichelin)

Structure for NP0017013 (Dehydroxy-qinichelin)

3D Structure for NP0017013 (Dehydroxy-qinichelin)