NP-MRD: Showing NP-Card for 2,3-dihydroxy-N-benzoylserine dimer (NP0003629)

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Record Information

Version

2.0

Created at

2020-12-09 00:49:30 UTC

Updated at

2021-07-15 16:46:56 UTC

NP-MRD ID

NP0003629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-N-benzoylserine dimer

Provided By

NPAtlas

Description

2,3-dihydroxy-N-benzoylserine dimer is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 53 54  0  0  0  0            999 V2000
    2.8904    1.7219   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.9776   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0763    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.3454    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594   -1.7119    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575   -2.1129    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -1.5388    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.4989   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.0377    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2117   -3.4545   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9869   -3.3744   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2028   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.6842    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.9609    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.1582    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.5060   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    1.3075   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375    1.7828   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    1.4423    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928    1.9183    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758    0.6343    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    0.2927    2.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.1577    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1793    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3353    2.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    1.3147   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    2.4203   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    2.7838   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    2.0623   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    0.9725   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.2164   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.5949   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.5218    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.4416    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4386    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.7709   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.1412    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.9947    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7941   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.9778   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1668   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.5683   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    2.4189   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.5015    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    0.6267    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.4568    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    2.9940   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    3.6400   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    2.3159   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4750   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0351    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  9 38  1  1  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.8904    1.7219   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.9776   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0763    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.3454    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594   -1.7119    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.1129    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -1.5388    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.4989   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.0377    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2117   -3.4545   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -3.3744   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2028   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.6842    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.9609    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.1582    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.5060   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    1.3075   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375    1.7828   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    1.4423    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928    1.9183    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758    0.6343    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    0.2927    2.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.1577    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1793    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3353    2.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    1.3147   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    2.4203   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    2.7838   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    2.0623   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    0.9725   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.2164   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.5949   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.5218    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.4416    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4386    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.7709   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.1412    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.9947    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7941   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.9778   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1668   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.5683   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    2.4189   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.5015    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    0.6267    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.4568    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    2.9940   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    3.6400   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    2.3159   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4750   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0351    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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 33 53  1  0
M  END


  Mrv1652306242117483D          

 53 54  0  0  0  0            999 V2000
    2.8904    1.7219   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.9776   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0763    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.3454    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594   -1.7119    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575   -2.1129    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -1.5388    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.4989   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.0377    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2117   -3.4545   -0.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9869   -3.3744   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2028   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.6842    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.9609    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.1582    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.5060   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3829    2.4203   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5230    0.9725   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.2164   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.5949   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.5218    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.4416    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4386    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.7709   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.1412    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.9947    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7941   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.9778   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1668   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.5683   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    2.4189   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.5015    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    0.6267    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.4568    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    2.9940   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    3.6400   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    2.3159   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4750   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0351    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  9 38  1  1  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1

> <INCHI_KEY>
KLXJDVFEFZPIMN-RYUDHWBXSA-N

> <FORMULA>
C20H20N2O11

> <MOLECULAR_WEIGHT>
464.383

> <EXACT_MASS>
464.106709472

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.881858109240774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8450093579999995

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.00230481904377

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8654449575499257

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328992105332383

> <JCHEM_POLAR_SURFACE_AREA>
222.94999999999996

> <JCHEM_REFRACTIVITY>
108.742

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.8904    1.7219   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.9776   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0763    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.3454    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594   -1.7119    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.1129    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -1.5388    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.4989   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.0377    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2117   -3.4545   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -3.3744   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2028   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.6842    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.9609    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.1582    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.5060   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    1.3075   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375    1.7828   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    1.4423    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928    1.9183    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758    0.6343    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    0.2927    2.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.1577    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1793    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3353    2.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    1.3147   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    2.4203   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    2.7838   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    2.0623   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    0.9725   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.2164   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.5949   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.5218    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.4416    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4386    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.7709   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.1412    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.9947    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7941   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.9778   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1668   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.5683   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    2.4189   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.5015    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    0.6267    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.4568    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    2.9940   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    3.6400   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    2.3159   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4750   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0351    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 21 15  1  0
 32 26  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.890   1.722  -0.752  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.832   0.978  -0.279  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.434  -0.076   0.530  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.012  -0.345   0.843  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.659  -1.712   0.342  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.358  -2.113   0.560  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.795  -1.539   0.124  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.678  -0.499  -0.574  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.166  -2.038   0.405  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.212  -3.454  -0.183  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.987  -3.374  -1.546  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.183  -1.203  -0.201  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.219  -0.684   0.595  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.237  -0.961   1.820  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.275   0.158   0.073  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.329   0.506  -1.249  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.351   1.308  -1.695  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.338   1.783  -0.861  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.297   1.442   0.467  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.293   1.918   1.326  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.276   0.634   0.944  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.239   0.293   2.287  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.832  -0.158   2.281  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.791   0.179   3.051  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.602  -0.335   2.900  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.176   1.315  -0.636  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.383   2.420  -1.469  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.634   2.784  -1.838  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.711   2.062  -1.392  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.523   0.973  -0.573  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.606   0.216  -0.102  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.239   0.595  -0.190  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.139  -0.522   0.642  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.076  -0.735   0.964  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.443   0.442   0.309  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.323  -2.439   0.886  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.998  -1.771  -0.719  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.382  -2.141   1.467  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.349  -3.990   0.266  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.113  -3.995   0.101  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.601  -2.794  -2.028  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.155  -0.978  -1.234  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.593   0.167  -1.935  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.365   1.568  -2.762  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.125   2.419  -1.283  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.011   2.502   0.927  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.944   0.627   2.908  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.262   0.457   3.459  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.554   2.994  -1.825  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.843   3.640  -2.486  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.725   2.316  -1.661  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.539   0.475  -0.368  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.930  -1.035   0.957  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   23   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   41                                                       
CONECT   12    9   13   42                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   46                                                       
CONECT   21   19   22   15                                                  
CONECT   22   21   47                                                       
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   48                                                       
CONECT   26    2   27   32                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   50                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   52                                                       
CONECT   32   30   33   26                                                  
CONECT   33   32   53                                                       
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   31                                                            
CONECT   53   33                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    2.8904    1.7219   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.9776   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.0763    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.3454    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6594   -1.7119    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.1129    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -1.5388    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.4989   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.0377    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2117   -3.4545   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -3.3744   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -1.2028   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.6842    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.9609    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.1582    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.5060   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    1.3075   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3375    1.7828   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968    1.4423    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928    1.9183    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758    0.6343    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390    0.2927    2.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.1577    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1793    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3353    2.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    1.3147   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    2.4203   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    2.7838   -1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    2.0623   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    0.9725   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.2164   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.5949   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.5218    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.7347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.4416    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4386    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.7709   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.1412    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9902    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.9947    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.7941   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -0.9778   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1668   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    1.5683   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    2.4189   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.5015    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442    0.6267    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.4568    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    2.9940   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432    3.6400   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    2.3159   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.4750   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0351    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 21 15  1  0
 32 26  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  9 38  1  1
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl]oxy}propanoate	Generator
2S-2-[(2,3-Dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoate	Generator

Chemical Formula

C₂₀H₂₀N₂O₁₁

Average Mass

464.3830 Da

Monoisotopic Mass

464.10671 Da

IUPAC Name

(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid

Traditional Name

(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1

InChI Key

KLXJDVFEFZPIMN-RYUDHWBXSA-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 sp.	NPAtlas	11267771

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	0.92	ALOGPS
logP	0.85	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	222.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.74 m³·mol⁻¹	ChemAxon
Polarizability	43.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000504

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18534383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22816160

PDB ID

EHS

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2,3-dihydroxy-N-benzoylserine dimer (NP0003629)

MOL for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

3D MOL for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

3D SDF for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

3D-SDF for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

PDB for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

3D PDB for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

SMILES for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

INCHI for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

Structure for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)

3D Structure for NP0003629 (2,3-dihydroxy-N-benzoylserine dimer)