NP-MRD: Showing NP-Card for 2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid (NP0193671)

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Record Information

Version

2.0

Created at

2022-09-04 11:11:23 UTC

Updated at

2022-09-04 11:11:23 UTC

NP-MRD ID

NP0193671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid

Description

(9R, 22R)-bisphenol A bis (9, 22- hydroxy-10, 23-anthranilicacid-propyl) belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on (9R, 22R)-bisphenol A bis (9, 22- hydroxy-10, 23-anthranilicacid-propyl).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213112D          

 45 48  0  0  1  0            999 V2000
   -0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   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
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 41 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 25 45  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042213112D          

 45 48  0  0  1  0            999 V2000
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   -8.5737   -5.7750    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
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C1=CC=C(OC[C@H](O)CNC2=CC=CC=C2C(O)=O)C=C1)C1=CC=C(OC[C@H](O)CNC2=CC=CC=C2C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O8/c1-35(2,23-11-15-27(16-12-23)44-21-25(38)19-36-31-9-5-3-7-29(31)33(40)41)24-13-17-28(18-14-24)45-22-26(39)20-37-32-10-6-4-8-30(32)34(42)43/h3-18,25-26,36-39H,19-22H2,1-2H3,(H,40,41)(H,42,43)/t25-,26-/m1/s1

> <INCHI_KEY>
AEUPYRGOAQXDAN-CLJLJLNGSA-N

> <FORMULA>
C35H38N2O8

> <MOLECULAR_WEIGHT>
614.695

> <EXACT_MASS>
614.262816192

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.21118439960244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R)-3-[4-(2-{4-[(2R)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid

> <JCHEM_LOGP>
6.240257459999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.995392627432449

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3939137640904455

> <JCHEM_PKA_STRONGEST_BASIC>
1.8205593096919206

> <JCHEM_POLAR_SURFACE_AREA>
157.57999999999998

> <JCHEM_REFRACTIVITY>
183.24270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2R)-3-[4-(2-{4-[(2R)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.564 -11.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -8.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -12.003 -13.090   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   25                                             
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    7   24                                                       
CONECT   24   23    4                                                       
CONECT   25    2   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   28   45                                                       
CONECT   45   44   25                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₈N₂O₈

Average Mass

614.6950 Da

Monoisotopic Mass

614.26282 Da

IUPAC Name

2-{[(2R)-3-[4-(2-{4-[(2R)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid

Traditional Name

2-{[(2R)-3-[4-(2-{4-[(2R)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C1=CC=C(OC[C@H](O)CNC2=CC=CC=C2C(O)=O)C=C1)C1=CC=C(OC[C@H](O)CNC2=CC=CC=C2C(O)=O)C=C1

InChI Identifier

InChI=1S/C35H38N2O8/c1-35(2,23-11-15-27(16-12-23)44-21-25(38)19-36-31-9-5-3-7-29(31)33(40)41)24-13-17-28(18-14-24)45-22-26(39)20-37-32-10-6-4-8-30(32)34(42)43/h3-18,25-26,36-39H,19-22H2,1-2H3,(H,40,41)(H,42,43)/t25-,26-/m1/s1

InChI Key

AEUPYRGOAQXDAN-CLJLJLNGSA-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 diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aminobenzoic acid or derivatives
Aminobenzoic acid
Phenylpropane
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Phenylalkylamine
Aniline or substituted anilines
Phenol ether
Benzoyl
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Dicarboxylic acid or derivatives
Vinylogous amide
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Secondary amine
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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
logP	6.24	ChemAxon
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.58 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	183.24 m³·mol⁻¹	ChemAxon
Polarizability	67.21 Å³	ChemAxon
Number of Rings	4	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

65328929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid (NP0193671)

MOL for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

3D MOL for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

3D SDF for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

3D-SDF for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

PDB for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

3D PDB for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

SMILES for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

INCHI for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

Structure for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)

3D Structure for NP0193671 (2-{[(2r)-3-[4-(2-{4-[(2r)-3-[(2-carboxyphenyl)amino]-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]-2-hydroxypropyl]amino}benzoic acid)