NP-MRD: Showing NP-Card for 1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium (NP0221665)

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Record Information

Version

2.0

Created at

2022-09-05 23:18:02 UTC

Updated at

2022-09-05 23:18:03 UTC

NP-MRD ID

NP0221665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium

Description

1-[2-({5-Amino-1-[(1-carboxylato-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium is found in Pseudomonas luteola. Based on a literature review very few articles have been published on 1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201182D          

 32 33  0  0  0  0            999 V2000
   -3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    0.7145   -4.5375    0.0000 N   0  3  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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -2.1434   -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
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  12   1  32  -1
M  END


  Mrv1652309062201182D          

 32 33  0  0  0  0            999 V2000
   -3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    0.7145   -4.5375    0.0000 N   0  3  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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -2.1434   -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
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  12   1  32  -1
M  END
> <DATABASE_ID>
NP0221665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N=C(O)C1=C(C=CC(O)=C1O)[N+]1=CC=CC=C1)C(O)=NC(CO)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N4O7/c22-9-3-2-6-13(19(29)24-14(12-26)21(31)32)23-20(30)17-15(7-8-16(27)18(17)28)25-10-4-1-5-11-25/h1,4-5,7-8,10-11,13-14,26H,2-3,6,9,12,22H2,(H4-,23,24,27,28,29,30,31,32)

> <INCHI_KEY>
GEWMHPSWCXWODW-UHFFFAOYSA-N

> <FORMULA>
C21H26N4O7

> <MOLECULAR_WEIGHT>
446.46

> <EXACT_MASS>
446.180149193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57108989981414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({5-amino-1-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1lambda5-pyridin-1-ylium

> <JCHEM_LOGP>
-3.0499829496617177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4008442246668182

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.624920268668927

> <JCHEM_PKA_STRONGEST_BASIC>
10.147932401501366

> <JCHEM_POLAR_SURFACE_AREA>
195.9

> <JCHEM_REFRACTIVITY>
136.7026

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({5-amino-1-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0      -6.668  -3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₄O₇

Average Mass

446.4600 Da

Monoisotopic Mass

446.18015 Da

IUPAC Name

1-[2-({5-amino-1-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1lambda5-pyridin-1-ylium

Traditional Name

1-[2-({5-amino-1-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1lambda5-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

NCCCCC(N=C(O)C1=C(C=CC(O)=C1O)[N+]1=CC=CC=C1)C(O)=NC(CO)C([O-])=O

InChI Identifier

InChI=1S/C21H26N4O7/c22-9-3-2-6-13(19(29)24-14(12-26)21(31)32)23-20(30)17-15(7-8-16(27)18(17)28)25-10-4-1-5-11-25/h1,4-5,7-8,10-11,13-14,26H,2-3,6,9,12,22H2,(H4-,23,24,27,28,29,30,31,32)

InChI Key

GEWMHPSWCXWODW-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

Species Name	Source	Reference
Pseudomonas luteola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Organoheterocyclic compound
Carboximidic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organic zwitterion
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic salt
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary alcohol
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-3	ChemAxon
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.7 m³·mol⁻¹	ChemAxon
Polarizability	44.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163192512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium (NP0221665)

MOL for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

3D MOL for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

3D SDF for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

3D-SDF for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

PDB for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

3D PDB for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

SMILES for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

INCHI for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

Structure for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)

3D Structure for NP0221665 (1-[2-({5-amino-1-[(1-carboxylato-2-hydroxyethyl)-c-hydroxycarbonimidoyl]pentyl}-c-hydroxycarbonimidoyl)-3,4-dihydroxyphenyl]-1λ⁵-pyridin-1-ylium)