NP-MRD: Showing NP-Card for (2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid (NP0207362)

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Record Information

Version

2.0

Created at

2022-09-05 03:56:37 UTC

Updated at

2022-09-05 03:56:37 UTC

NP-MRD ID

NP0207362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid

Description

(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. 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-{[(2S)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205562D          

 49 51  0  0  1  0            999 V2000
   -1.4032   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052205562D          

 49 51  0  0  1  0            999 V2000
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    4.5214   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -3.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -4.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -4.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0160   -0.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -4.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -3.2703    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 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
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207362

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N2O16/c34-11-14(10-23(38)15-4-1-7-20(35)24(15)39)30(46)48-13-19(33-28(43)17-6-3-9-22(37)26(17)41)31(47)49-12-18(29(44)45)32-27(42)16-5-2-8-21(36)25(16)40/h1-9,14,18-19,34-37,39-41H,10-13H2,(H,32,42)(H,33,43)(H,44,45)/t14-,18-,19-/m0/s1

> <INCHI_KEY>
PHFFFRBRTOCHOH-JVPBZIDWSA-N

> <FORMULA>
C31H30N2O16

> <MOLECULAR_WEIGHT>
686.579

> <EXACT_MASS>
686.159532894

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94517682610386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid

> <JCHEM_LOGP>
3.8095292966666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.684458849251482

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8874470352111974

> <JCHEM_PKA_STRONGEST_BASIC>
-5.523601749466207

> <JCHEM_POLAR_SURFACE_AREA>
313.76

> <JCHEM_REFRACTIVITY>
163.9583

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.619  -3.584   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.164  -4.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.455  -3.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.746  -5.096   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.201  -5.600   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.619  -2.576   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.328  -1.064   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.074  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.239  -2.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.694  -2.576   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.985  -4.088   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.440  -4.592   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.604  -3.584   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.731  -6.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.567  -7.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.858  -8.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.313  -9.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.477  -8.121   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.932  -8.625   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.186  -6.609   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.350  -5.600   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.858  -1.568   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.567  -0.056   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.313  -2.072   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.477  -1.064   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.932  -1.568   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.096  -0.560   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.552  -1.064   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.843  -2.576   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.716  -0.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.425   1.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.589   2.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.044   1.961   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.335   0.449   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.790  -0.056   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.171  -0.560   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.462  -2.072   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.223  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.679  -3.584   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.059  -4.088   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.873  -5.600   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.582  -6.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.873  -7.617   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.291  -8.625   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.746  -8.121   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.910  -9.129   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.037  -6.609   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.492  -6.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37                                                            
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   42   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoate	Generator

Chemical Formula

C₃₁H₃₀N₂O₁₆

Average Mass

686.5790 Da

Monoisotopic Mass

686.15953 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H](CC(=O)C1=CC=CC(O)=C1O)C(=O)OC[C@H](N=C(O)C1=CC=CC(O)=C1O)C(=O)OC[C@H](N=C(O)C1=CC=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C31H30N2O16/c34-11-14(10-23(38)15-4-1-7-20(35)24(15)39)30(46)48-13-19(33-28(43)17-6-3-9-22(37)26(17)41)31(47)49-12-18(29(44)45)32-27(42)16-5-2-8-21(36)25(16)40/h1-9,14,18-19,34-37,39-41H,10-13H2,(H,32,42)(H,33,43)(H,44,45)/t14-,18-,19-/m0/s1

InChI Key

PHFFFRBRTOCHOH-JVPBZIDWSA-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Butyrophenone
Alpha-amino acid or derivatives
Phenylketone
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Keto acid
Hydroxy acid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

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

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METLIN ID

Not Available

PubChem Compound

163112232

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid (NP0207362)

MOL for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

3D MOL for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

3D SDF for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

3D-SDF for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

PDB for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

3D PDB for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

SMILES for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

INCHI for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

Structure for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)

3D Structure for NP0207362 ((2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2s)-4-(2,3-dihydroxyphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]oxy}propanoyl]oxy}propanoic acid)