NP-MRD: Showing NP-Card for 2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid (NP0220059)

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Record Information

Version

1.0

Created at

2022-09-05 21:15:42 UTC

Updated at

2022-09-05 21:15:43 UTC

NP-MRD ID

NP0220059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid

Description

2-[(6-Amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid 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. 2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid is found in Gloydius halys. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -1.0530    5.2801   -1.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    5.1247    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    3.7712    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    2.6525   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    1.3546    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.1561   -0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5450    0.0252    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.4630   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.0603   -1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.3451   -0.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6485   -0.4877   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -1.2136   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.2257    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.0685    2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.3737    1.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.0421    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -1.0341   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -2.0212    0.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -3.1294    0.9879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4887   -4.1559    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -5.1689    2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -3.8313   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -4.8295   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -3.3991   -1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    6.2856   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    4.8350   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    5.8907    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    5.2278    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    3.7649    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    3.6001    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    2.6870    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    2.7909   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.3755   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.3120    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2646   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    0.6746   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    1.3481   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.1452   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -1.1898   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.2555   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.7290   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -2.3270    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.8398   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.7232    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -4.6369    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -3.7554    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -4.8273    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -3.1704   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 24  1  0
 22 23  2  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  6
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  1
 20 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
M  END


  Mrv1652309052223152D          

 24 24  0  0  0  0            999 V2000
   -0.5662   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -4.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -6.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -6.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -7.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -8.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -8.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -7.2952    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N=C(O)C1CCC(O)=N1)C(O)=NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N4O6/c15-6-2-1-3-8(12(21)18-10(7-19)14(23)24)17-13(22)9-4-5-11(20)16-9/h8-10,19H,1-7,15H2,(H,16,20)(H,17,22)(H,18,21)(H,23,24)

> <INCHI_KEY>
RCPIEMQVRDMETC-UHFFFAOYSA-N

> <FORMULA>
C14H24N4O6

> <MOLECULAR_WEIGHT>
344.368

> <EXACT_MASS>
344.169584509

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77763013957727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid

> <JCHEM_LOGP>
-3.320947168723258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7536079084651615

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.150946166229919

> <JCHEM_PKA_STRONGEST_BASIC>
10.20551024372068

> <JCHEM_POLAR_SURFACE_AREA>
181.32

> <JCHEM_REFRACTIVITY>
83.10359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic 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  N   UNK     0      -1.057  -8.998   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.277  -9.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.945  -8.998   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.279 -11.308   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.774  -7.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.280  -7.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.581  -8.641   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      11.019  -9.624   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.612 -11.308   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.278 -12.078   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.945 -12.078   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.945 -13.618   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.279 -14.388   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.279 -15.928   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.612 -14.388   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.612 -15.928   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.278 -13.618   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10                                                       
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
2-[(6-Amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoate	Generator

Chemical Formula

C₁₄H₂₄N₄O₆

Average Mass

344.3680 Da

Monoisotopic Mass

344.16958 Da

IUPAC Name

2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid

Traditional Name

2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N=C(O)C1CCC(O)=N1)C(O)=NC(CO)C(O)=O

InChI Identifier

InChI=1S/C14H24N4O6/c15-6-2-1-3-8(12(21)18-10(7-19)14(23)24)17-13(22)9-4-5-11(20)16-9/h8-10,19H,1-7,15H2,(H,16,20)(H,17,22)(H,18,21)(H,23,24)

InChI Key

RCPIEMQVRDMETC-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
Gloydius halys	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
Beta-hydroxy acid
Hydroxy acid
Cyclic carboximidic acid
Pyrroline
Amino acid or derivatives
Amino acid
Lactim
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Primary amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-3.3	ChemAxon
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.1 m³·mol⁻¹	ChemAxon
Polarizability	34.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

28564453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78173600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for 2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid (NP0220059)

MOL for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

3D MOL for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

3D SDF for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

3D-SDF for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

PDB for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

3D PDB for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

SMILES for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

INCHI for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

Structure for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)

3D Structure for NP0220059 (2-[(6-amino-1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2h-pyrrol-2-yl)methylidene]amino}hexylidene)amino]-3-hydroxypropanoic acid)