NP-MRD: Showing NP-Card for 2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid (NP0218117)

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Record Information

Version

2.0

Created at

2022-09-05 18:40:48 UTC

Updated at

2022-09-05 18:40:48 UTC

NP-MRD ID

NP0218117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid

Description

2-{[(2,3-Dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. 2-{[(2,3-Dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506352D          

 49 51  0  0  0  0            999 V2000
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
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  3 15  1  0  0  0  0
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 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    3.9263   -3.1674   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.4059   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.4919   -1.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.4152   -2.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2010   -0.0626   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    0.0676   -2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    1.2014   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.1321   -2.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.3394   -1.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3037    0.1471   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9678   -0.2435    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7668   -1.3693    0.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3909    0.1495    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   -2.0446    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -3.3777    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -4.2720    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977   -3.8682    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5116   -2.5323    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8170   -2.0622    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   -1.6255    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -0.2777    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    2.5868   -1.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.4911   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    3.1786    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    4.7577   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    5.1875   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9914    6.8008    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4285   -1.6448    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4049   -3.4213    2.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -4.3409    3.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8592   -4.2666    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -0.8474   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8058    0.0372   -4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.7041   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.2563   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 73  1  0
M  END


  Mrv1533004201506352D          

 49 51  0  0  0  0            999 V2000
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)OCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)OCC(NC(=O)C1=CC=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)

> <INCHI_KEY>
NTWRWGRCGVKQNS-UHFFFAOYSA-N

> <FORMULA>
C30H29N3O16

> <MOLECULAR_WEIGHT>
687.567

> <EXACT_MASS>
687.154781866

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.509452435464745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.5997495993333337

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82498936734996

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8005603503199934

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328992105332383

> <JCHEM_POLAR_SURFACE_AREA>
318.81

> <JCHEM_REFRACTIVITY>
161.3669

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.669 -16.940   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      24.006 -16.940   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45                                                            
CONECT   47   35   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₀H₂₉N₃O₁₆

Average Mass

687.5670 Da

Monoisotopic Mass

687.15478 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)OCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)OCC(NC(=O)C1=CC=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)

InChI Key

NTWRWGRCGVKQNS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Serine or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Tricarboxylic acid or derivatives
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Vinylogous acid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.24	ALOGPS
logP	1.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	318.81 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	161.37 m³·mol⁻¹	ChemAxon
Polarizability	63.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid (NP0218117)

MOL for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

3D MOL for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

3D SDF for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

3D-SDF for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

PDB for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

3D PDB for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

SMILES for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

INCHI for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

Structure for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)

3D Structure for NP0218117 (2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl)oxy]propanoyl)oxy]propanoic acid)